4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid

C32H40ClN3O6 — CID 20738186

IUPAC4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CC(=O)N2C(COC3CCC(C(=O)O)CC3)CC3CCCCC32)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C32H40ClN3O6/c1-41-29-16-20(10-15-27(29)35-32(40)34-26-8-4-3-7-25(26)33)17-30(37)36-23(18-22-6-2-5-9-28(22)36)19-42-24-13-11-21(12-14-24)31(38)39/h3-4,7-8,10,15-16,21-24,28H,2,5-6,9,11-14,17-19H2,1H3,(H,38,39)(H2,34,35,40)
InChIKeyLGEGRQJNKIHWBW-UHFFFAOYSA-N
MW598.14 g/mol
LogP6.35
Rot. Bonds9

About 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 20738186) has the molecular formula C32H40ClN3O6 and a molecular weight of 598.14 g/mol. Its IUPAC name is 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID20738186
Molecular FormulaC32H40ClN3O6
Molecular Weight598.14 g/mol
Exact Mass597.26
IUPAC Name4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CC(=O)N2C(COC3CCC(C(=O)O)CC3)CC3CCCCC32)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C32H40ClN3O6/c1-41-29-16-20(10-15-27(29)35-32(40)34-26-8-4-3-7-25(26)33)17-30(37)36-23(18-22-6-2-5-9-28(22)36)19-42-24-13-11-21(12-14-24)31(38)39/h3-4,7-8,10,15-16,21-24,28H,2,5-6,9,11-14,17-19H2,1H3,(H,38,39)(H2,34,35,40)
InChIKeyLGEGRQJNKIHWBW-UHFFFAOYSA-N
XLogP6.35
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.14
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
methyl 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-phenylpyrrolidin-2-yl]methoxy]benzoate
CID 23511850
4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 20738145
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095
2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid
CID 20737905
1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid
CID 70076041
2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid
CID 20737979
4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-ethylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 44605425
4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 159277020
methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate
CID 20737844
1-(2-chlorophenyl)-3-[2-methoxy-4-(4-pyrrolidin-1-ylsulfonylphenyl)phenyl]urea
CID 143404539

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 20738186) is 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid is COc1cc(CC(=O)N2C(COC3CCC(C(=O)O)CC3)CC3CCCCC32)ccc1NC(=O)Nc1ccccc1Cl.
What is the InChIKey of 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is LGEGRQJNKIHWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O6/c1-41-29-16-20(10-15-27(29)35-32(40)34-26-8-4-3-7-25(26)33)17-30(37)36-23(18-22-6-2-5-9-28(22)36)19-42-24-13-11-21(12-14-24)31(38)39/h3-4,7-8,10,15-16,21-24,28H,2,5-6,9,11-14,17-19H2,1H3,(H,38,39)(H2,34,35,40).
What are the key properties of 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 598.14 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20738186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).