3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride

C93H91ClN7O13+ — CID 160992283

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride
SMILESCc1[nH]c2ccccc2c1C(=O)OC(C)(C)C.Cc1c(C(=O)O)c2ccccc2n1C(=O)c1ccccc1.Cc1c(C(=O)OC(C)(C)C)c2ccccc2n1C(=O)c1ccccc1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(=O)c3ccccc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.O=C(Cl)C1=CC=C[C+]=C1
InChIInChI=1S/C26H24N2O3.C21H21NO3.C17H13NO3.C14H17NO2.C8H12N2O.C7H4ClO/c1-16-15-17(2)27-25(30)20(16)13-14-23(29)24-18(3)28(22-12-8-7-11-21(22)24)26(31)19-9-5-4-6-10-19;1-14-18(20(24)25-21(2,3)4)16-12-8-9-13-17(16)22(14)19(23)15-10-6-5-7-11-15;1-11-15(17(20)21)13-9-5-6-10-14(13)18(11)16(19)12-7-3-2-4-8-12;1-9-12(13(16)17-14(2,3)4)10-7-5-6-8-11(10)15-9;1-5-3-6(2)10-8(11)7(5)4-9;8-7(9)6-4-2-1-3-5-6/h4-12,15H,13-14H2,1-3H3,(H,27,30);5-13H,1-4H3;2-10H,1H3,(H,20,21);5-8,15H,1-4H3;3H,4,9H2,1-2H3,(H,10,11);1-2,4-5H/q;;;;;+1
InChIKeyTUUFQWFYZNLGPI-UHFFFAOYSA-N
MW1550.24 g/mol
LogP18.18
Rot. Bonds12

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride (PubChem CID 160992283) has the molecular formula C93H91ClN7O13+ and a molecular weight of 1550.24 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride
PubChem CID160992283
Molecular FormulaC93H91ClN7O13+
Molecular Weight1550.24 g/mol
Exact Mass1548.64
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride
SMILESCc1[nH]c2ccccc2c1C(=O)OC(C)(C)C.Cc1c(C(=O)O)c2ccccc2n1C(=O)c1ccccc1.Cc1c(C(=O)OC(C)(C)C)c2ccccc2n1C(=O)c1ccccc1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(=O)c3ccccc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.O=C(Cl)C1=CC=C[C+]=C1
InChIInChI=1S/C26H24N2O3.C21H21NO3.C17H13NO3.C14H17NO2.C8H12N2O.C7H4ClO/c1-16-15-17(2)27-25(30)20(16)13-14-23(29)24-18(3)28(22-12-8-7-11-21(22)24)26(31)19-9-5-4-6-10-19;1-14-18(20(24)25-21(2,3)4)16-12-8-9-13-17(16)22(14)19(23)15-10-6-5-7-11-15;1-11-15(17(20)21)13-9-5-6-10-14(13)18(11)16(19)12-7-3-2-4-8-12;1-9-12(13(16)17-14(2,3)4)10-7-5-6-8-11(10)15-9;1-5-3-6(2)10-8(11)7(5)4-9;8-7(9)6-4-2-1-3-5-6/h4-12,15H,13-14H2,1-3H3,(H,27,30);5-13H,1-4H3;2-10H,1H3,(H,20,21);5-8,15H,1-4H3;3H,4,9H2,1-2H3,(H,10,11);1-2,4-5H/q;;;;;+1
InChIKeyTUUFQWFYZNLGPI-UHFFFAOYSA-N
XLogP18.18
TPSA297.57 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.24
LogP ≤ 518.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride with MolForge

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Related Compounds

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
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
(dichloro-lambda3-chloranyl)-(1H-indol-3-yl)methanone;bis(1H-indole);1H-indole-3-carbonyl chloride;1H-indole-3-carboxamide;1H-indole-3-carboxylic acid;methane;N-methyl-1H-indole-3-carboxamide;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 160480773
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
1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 91320789
tert-butyl 2-methyl-1H-indole-3-carboxylate;tert-butyl 2-methyl-1-(3-methylbutanoyl)indole-3-carboxylate;3-methylbutanoyl chloride
CID 157825286
1-Benzoyl-2-methylindole-3-carboxylic acid;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate
CID 158132095
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid
CID 158334845
sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide
CID 158793096
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
CID 158932028
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
dicesium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;deuteriooxy formate;4,6-dimethyl-3-[3-[2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;fluoromethane;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid
CID 159242206

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride (CID 160992283) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride is Cc1[nH]c2ccccc2c1C(=O)OC(C)(C)C.Cc1c(C(=O)O)c2ccccc2n1C(=O)c1ccccc1.Cc1c(C(=O)OC(C)(C)C)c2ccccc2n1C(=O)c1ccccc1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(=O)c3ccccc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.O=C(Cl)C1=CC=C[C+]=C1.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride?
The InChIKey is TUUFQWFYZNLGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3.C21H21NO3.C17H13NO3.C14H17NO2.C8H12N2O.C7H4ClO/c1-16-15-17(2)27-25(30)20(16)13-14-23(29)24-18(3)28(22-12-8-7-11-21(22)24)26(31)19-9-5-4-6-10-19;1-14-18(20(24)25-21(2,3)4)16-12-8-9-13-17(16)22(14)19(23)15-10-6-5-7-11-15;1-11-15(17(20)21)13-9-5-6-10-14(13)18(11)16(19)12-7-3-2-4-8-12;1-9-12(13(16)17-14(2,3)4)10-7-5-6-8-11(10)15-9;1-5-3-6(2)10-8(11)7(5)4-9;8-7(9)6-4-2-1-3-5-6/h4-12,15H,13-14H2,1-3H3,(H,27,30);5-13H,1-4H3;2-10H,1H3,(H,20,21);5-8,15H,1-4H3;3H,4,9H2,1-2H3,(H,10,11);1-2,4-5H/q;;;;;+1.
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride has a molecular weight of 1550.24 g/mol, XLogP of 18.18, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-benzoyl-2-methylindole-3-carboxylic acid;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;cyclohexatrienecarbonyl chloride is sourced from PubChem (CID 160992283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).