4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline

C87H111ClF6N10O11 — CID 158445462

IUPAC4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline
SMILESC.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(CCCN2CCOCC2)c2ccccc12.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1CCCN1CCOCC1.Cc1c(C(=O)O)c2ccccc2n1CCCN1CCOCC1.ClCCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O2.C19H26N2O3.C17H22N2O3.C12H13NO2.C7H14ClNO.C7H6F3N.CH4/c1-17-22(23(31)28-19-7-4-6-18(16-19)24(25,26)27)20-8-2-3-9-21(20)30(17)11-5-10-29-12-14-32-15-13-29;1-3-24-19(22)18-15(2)21(17-8-5-4-7-16(17)18)10-6-9-20-11-13-23-14-12-20;1-13-16(17(20)21)14-5-2-3-6-15(14)19(13)8-4-7-18-9-11-22-12-10-18;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;8-2-1-3-9-4-6-10-7-5-9;8-7(9,10)5-2-1-3-6(11)4-5;/h2-4,6-9,16H,5,10-15H2,1H3,(H,28,31);4-5,7-8H,3,6,9-14H2,1-2H3;2-3,5-6H,4,7-12H2,1H3,(H,20,21);4-7,13H,3H2,1-2H3;1-7H2;1-4H,11H2;1H4
InChIKeyHDIJZFRFYVYRIM-UHFFFAOYSA-N
MW1622.34 g/mol
LogP16.69
Rot. Bonds22

About 4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline

4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline (PubChem CID 158445462) has the molecular formula C87H111ClF6N10O11 and a molecular weight of 1622.34 g/mol. Its IUPAC name is 4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline
PubChem CID158445462
Molecular FormulaC87H111ClF6N10O11
Molecular Weight1622.34 g/mol
Exact Mass1620.80
IUPAC Name4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline
SMILESC.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(CCCN2CCOCC2)c2ccccc12.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1CCCN1CCOCC1.Cc1c(C(=O)O)c2ccccc2n1CCCN1CCOCC1.ClCCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O2.C19H26N2O3.C17H22N2O3.C12H13NO2.C7H14ClNO.C7H6F3N.CH4/c1-17-22(23(31)28-19-7-4-6-18(16-19)24(25,26)27)20-8-2-3-9-21(20)30(17)11-5-10-29-12-14-32-15-13-29;1-3-24-19(22)18-15(2)21(17-8-5-4-7-16(17)18)10-6-9-20-11-13-23-14-12-20;1-13-16(17(20)21)14-5-2-3-6-15(14)19(13)8-4-7-18-9-11-22-12-10-18;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;8-2-1-3-9-4-6-10-7-5-9;8-7(9,10)5-2-1-3-6(11)4-5;/h2-4,6-9,16H,5,10-15H2,1H3,(H,28,31);4-5,7-8H,3,6,9-14H2,1-2H3;2-3,5-6H,4,7-12H2,1H3,(H,20,21);4-7,13H,3H2,1-2H3;1-7H2;1-4H,11H2;1H4
InChIKeyHDIJZFRFYVYRIM-UHFFFAOYSA-N
XLogP16.69
TPSA225.48 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001622.34
LogP ≤ 516.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline with MolForge

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Related Compounds

4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]ethanone
CID 158057013
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 158219823
4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 158752117
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 159664637
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);3-(trifluoromethyl)aniline;dihydrochloride
CID 160269953
tert-butyl 4-(5-tert-butyl-2-methyl-3-phenylmethoxycarbonylpyrrol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[5-tert-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate;5-tert-butyl-2-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrole-3-carboxylic acid;5-tert-butyl-2-methyl-1-piperidin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 160667467
4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline
CID 161851335
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;1-[1-[2-(4-fluorophenyl)piperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid;1-[1-[1-[2-(4-fluorophenyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]ethanone;3-[3-[1-[1-[2-(4-fluorophenyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[1-[1-[2-(4-fluorophenyl)-4-pyridinyl]ethyl]-2-methylindol-3-yl]ethanone
CID 157734893
CID 157972680
CID 157972680
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid
CID 159023293
(3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;(3Z)-3-[[3,5-dimethyl-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;1-morpholin-4-yl-2-piperazin-1-ylethanone;2-morpholin-4-yl-1-piperazin-1-ylethanone;4-(2-piperazin-1-ylethyl)morpholine
CID 159079124
4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;butyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate;methane;methyl 6-(1-acetyl-7-fluoroindol-6-yl)-4-amino-3-chloro-5-fluoropyridine-2-carboxylate;methyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 159241638

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline?
The IUPAC name of 4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline (CID 158445462) is 4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline is C.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(CCCN2CCOCC2)c2ccccc12.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1CCCN1CCOCC1.Cc1c(C(=O)O)c2ccccc2n1CCCN1CCOCC1.ClCCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline?
The InChIKey is HDIJZFRFYVYRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2.C19H26N2O3.C17H22N2O3.C12H13NO2.C7H14ClNO.C7H6F3N.CH4/c1-17-22(23(31)28-19-7-4-6-18(16-19)24(25,26)27)20-8-2-3-9-21(20)30(17)11-5-10-29-12-14-32-15-13-29;1-3-24-19(22)18-15(2)21(17-8-5-4-7-16(17)18)10-6-9-20-11-13-23-14-12-20;1-13-16(17(20)21)14-5-2-3-6-15(14)19(13)8-4-7-18-9-11-22-12-10-18;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;8-2-1-3-9-4-6-10-7-5-9;8-7(9,10)5-2-1-3-6(11)4-5;/h2-4,6-9,16H,5,10-15H2,1H3,(H,28,31);4-5,7-8H,3,6,9-14H2,1-2H3;2-3,5-6H,4,7-12H2,1H3,(H,20,21);4-7,13H,3H2,1-2H3;1-7H2;1-4H,11H2;1H4.
What are the key properties of 4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline?
4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline has a molecular weight of 1622.34 g/mol, XLogP of 16.69, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)morpholine;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylate;methane;2-methyl-1-(3-morpholin-4-ylpropyl)indole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]indole-3-carboxamide;3-(trifluoromethyl)aniline is sourced from PubChem (CID 158445462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).