N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide

C27H28F2N4O — CID 154944429

IUPACN-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
SMILESCC(N)CCC(N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C27H28F2N4O/c1-16(30)2-12-22(31)15-32-27(34)26-25(18-5-10-21(29)11-6-18)23-13-7-19(14-24(23)33-26)17-3-8-20(28)9-4-17/h3-11,13-14,16,22,33H,2,12,15,30-31H2,1H3,(H,32,34)
InChIKeyJNQVSHVDQBAKOV-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.96
Rot. Bonds8

About N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide

N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide (PubChem CID 154944429) has the molecular formula C27H28F2N4O and a molecular weight of 462.54 g/mol. Its IUPAC name is N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
PubChem CID154944429
Molecular FormulaC27H28F2N4O
Molecular Weight462.54 g/mol
Exact Mass462.22
IUPAC NameN-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
SMILESCC(N)CCC(N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C27H28F2N4O/c1-16(30)2-12-22(31)15-32-27(34)26-25(18-5-10-21(29)11-6-18)23-13-7-19(14-24(23)33-26)17-3-8-20(28)9-4-17/h3-11,13-14,16,22,33H,2,12,15,30-31H2,1H3,(H,32,34)
InChIKeyJNQVSHVDQBAKOV-UHFFFAOYSA-N
XLogP4.96
TPSA96.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid
CID 137385206
N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 137385157
[(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
CID 154944458
N-(2,5-diaminohexyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 135324352
N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide
CID 137385816
3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 154944440
N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 158025790
N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 137385355
N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 135324109
methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 135386772
tert-butyl N-[(2S)-5-amino-1-[[3-cyclopropyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamate
CID 142485571
N-(2,5-diaminopentyl)-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide
CID 135324548

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The IUPAC name of N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide (CID 154944429) is N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide is CC(N)CCC(N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The InChIKey is JNQVSHVDQBAKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O/c1-16(30)2-12-22(31)15-32-27(34)26-25(18-5-10-21(29)11-6-18)23-13-7-19(14-24(23)33-26)17-3-8-20(28)9-4-17/h3-11,13-14,16,22,33H,2,12,15,30-31H2,1H3,(H,32,34).
What are the key properties of N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 4.96, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 154944429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).