5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

C35H35N5O4 — CID 71450258

IUPAC5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccncc6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C35H35N5O4/c1-39-27-11-9-25(18-24(27)20-29(39)33(42)43)37-34(44)35(14-5-15-35)38-32(41)23-8-10-26-28(19-23)40(2)31(22-12-16-36-17-13-22)30(26)21-6-3-4-7-21/h8-13,16-21H,3-7,14-15H2,1-2H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyALKRFBBDROGDNA-UHFFFAOYSA-N
MW589.70 g/mol
LogP6.38
Rot. Bonds7

About 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71450258) has the molecular formula C35H35N5O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71450258
Molecular FormulaC35H35N5O4
Molecular Weight589.70 g/mol
Exact Mass589.27
IUPAC Name5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccncc6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C35H35N5O4/c1-39-27-11-9-25(18-24(27)20-29(39)33(42)43)37-34(44)35(14-5-15-35)38-32(41)23-8-10-26-28(19-23)40(2)31(22-12-16-36-17-13-22)30(26)21-6-3-4-7-21/h8-13,16-21H,3-7,14-15H2,1-2H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyALKRFBBDROGDNA-UHFFFAOYSA-N
XLogP6.38
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid with MolForge

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Related Compounds

Bilb-1941
CID 56949326
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-4-yl-1H-indole-6-carboxylic acid
CID 6480929
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(2-pyridyl)indole-6-carboxylic acid
CID 46232609
(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 58745693
3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259
3-(4-(2-(3-cyclohexyl-1-methyl-2-(pyridin-2-yl)-1H-indole-6-carboxamido)-2-methylpropanamido)phenyl)acrylic acid
CID 53386426
(E)-3-[4-[[1-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 53386430
(E)-3-[4-[[(3S)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-1-methyl-pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 54581744
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54581815
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54581816
(E)-3-[4-[[(3R)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-1-methyl-pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 54582726

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71450258) is 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccncc6)n(C)c5c4)CCC3)ccc21.
What is the InChIKey of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is ALKRFBBDROGDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4/c1-39-27-11-9-25(18-24(27)20-29(39)33(42)43)37-34(44)35(14-5-15-35)38-32(41)23-8-10-26-28(19-23)40(2)31(22-12-16-36-17-13-22)30(26)21-6-3-4-7-21/h8-13,16-21H,3-7,14-15H2,1-2H3,(H,37,44)(H,38,41)(H,42,43).
What are the key properties of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 589.70 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71450258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).