3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid

C59H69F7N6O4 — CID 160544167

IUPAC3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid
SMILESCC(C)(C)CCN.CC(C)(C)CCNC(=O)c1ccc2[nH]ccc2c1.CC(C)(C)CCNC(=O)c1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1.Fc1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H23F3N2O.C15H20N2O.C9H7NO2.C7H4F4.C6H15N/c1-21(2,3)11-12-26-20(28)16-4-9-19-15(14-16)10-13-27(19)18-7-5-17(6-8-18)22(23,24)25;1-15(2,3)7-9-17-14(18)12-4-5-13-11(10-12)6-8-16-13;11-9(12)7-1-2-8-6(5-7)3-4-10-8;8-6-3-1-5(2-4-6)7(9,10)11;1-6(2,3)4-5-7/h4-10,13-14H,11-12H2,1-3H3,(H,26,28);4-6,8,10,16H,7,9H2,1-3H3,(H,17,18);1-5,10H,(H,11,12);1-4H;4-5,7H2,1-3H3
InChIKeyQXESRXJIURDWCX-UHFFFAOYSA-N
MW1059.22 g/mol
LogP15.24
Rot. Bonds9

About 3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid

3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid (PubChem CID 160544167) has the molecular formula C59H69F7N6O4 and a molecular weight of 1059.22 g/mol. Its IUPAC name is 3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid
PubChem CID160544167
Molecular FormulaC59H69F7N6O4
Molecular Weight1059.22 g/mol
Exact Mass1058.53
IUPAC Name3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid
SMILESCC(C)(C)CCN.CC(C)(C)CCNC(=O)c1ccc2[nH]ccc2c1.CC(C)(C)CCNC(=O)c1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1.Fc1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C22H23F3N2O.C15H20N2O.C9H7NO2.C7H4F4.C6H15N/c1-21(2,3)11-12-26-20(28)16-4-9-19-15(14-16)10-13-27(19)18-7-5-17(6-8-18)22(23,24)25;1-15(2,3)7-9-17-14(18)12-4-5-13-11(10-12)6-8-16-13;11-9(12)7-1-2-8-6(5-7)3-4-10-8;8-6-3-1-5(2-4-6)7(9,10)11;1-6(2,3)4-5-7/h4-10,13-14H,11-12H2,1-3H3,(H,26,28);4-6,8,10,16H,7,9H2,1-3H3,(H,17,18);1-5,10H,(H,11,12);1-4H;4-5,7H2,1-3H3
InChIKeyQXESRXJIURDWCX-UHFFFAOYSA-N
XLogP15.24
TPSA158.03 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.22
LogP ≤ 515.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid with MolForge

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Related Compounds

3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259
methyl 3-[3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate
CID 70687381
3-[[6-[1-[(3-Acetamidophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998992
5-[3-[2-[[4-amino-7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-2-carboxyethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168277152
3-(1H-indol-3-ylmethyl)-1H-indole-5-carboxylic acid
CID 15949125
3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
CID 16749196
3'-((5-((1-phenylpropyl)carbamoyl)-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 51049626
3'-((5-((1-phenylpropyl)carbamoyl)-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-4-carboxylic acid
CID 51049629
3-[2-[[5-(1-Phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 51049635
3-[2-[[5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 52940482
3-[2-[[5-[[(1R)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 52940483
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389231

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid?
The IUPAC name of 3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid (CID 160544167) is 3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid.
What is the SMILES notation for 3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid?
The canonical SMILES for 3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid is CC(C)(C)CCN.CC(C)(C)CCNC(=O)c1ccc2[nH]ccc2c1.CC(C)(C)CCNC(=O)c1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1.Fc1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid?
The InChIKey is QXESRXJIURDWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O.C15H20N2O.C9H7NO2.C7H4F4.C6H15N/c1-21(2,3)11-12-26-20(28)16-4-9-19-15(14-16)10-13-27(19)18-7-5-17(6-8-18)22(23,24)25;1-15(2,3)7-9-17-14(18)12-4-5-13-11(10-12)6-8-16-13;11-9(12)7-1-2-8-6(5-7)3-4-10-8;8-6-3-1-5(2-4-6)7(9,10)11;1-6(2,3)4-5-7/h4-10,13-14H,11-12H2,1-3H3,(H,26,28);4-6,8,10,16H,7,9H2,1-3H3,(H,17,18);1-5,10H,(H,11,12);1-4H;4-5,7H2,1-3H3.
What are the key properties of 3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid?
3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid has a molecular weight of 1059.22 g/mol, XLogP of 15.24, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-1-amine;N-(3,3-dimethylbutyl)-1H-indole-5-carboxamide;N-(3,3-dimethylbutyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxamide;1-fluoro-4-(trifluoromethyl)benzene;1H-indole-5-carboxylic acid is sourced from PubChem (CID 160544167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).