4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C31H35Cl2N3O6 — CID 66930510

IUPAC4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(Cl)c(CC(=O)CON3CCC[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C31H35Cl2N3O6/c1-35-16-25(24-6-2-3-7-29(24)35)30(38)34-28-15-26(32)20(14-27(28)33)13-22(37)18-42-36-12-4-5-21(36)17-41-23-10-8-19(9-11-23)31(39)40/h2-3,6-7,14-16,19,21,23H,4-5,8-13,17-18H2,1H3,(H,34,38)(H,39,40)/t19?,21-,23?/m0/s1
InChIKeyJBOXQYMVGBVVOK-SWCONJRYSA-N
MW616.54 g/mol
LogP5.91
Rot. Bonds11

About 4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 66930510) has the molecular formula C31H35Cl2N3O6 and a molecular weight of 616.54 g/mol. Its IUPAC name is 4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID66930510
Molecular FormulaC31H35Cl2N3O6
Molecular Weight616.54 g/mol
Exact Mass615.19
IUPAC Name4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(Cl)c(CC(=O)CON3CCC[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C31H35Cl2N3O6/c1-35-16-25(24-6-2-3-7-29(24)35)30(38)34-28-15-26(32)20(14-27(28)33)13-22(37)18-42-36-12-4-5-21(36)17-41-23-10-8-19(9-11-23)31(39)40/h2-3,6-7,14-16,19,21,23H,4-5,8-13,17-18H2,1H3,(H,34,38)(H,39,40)/t19?,21-,23?/m0/s1
InChIKeyJBOXQYMVGBVVOK-SWCONJRYSA-N
XLogP5.91
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 66930510) is 4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)CON3CCC[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.
What is the InChIKey of 4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is JBOXQYMVGBVVOK-SWCONJRYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O6/c1-35-16-25(24-6-2-3-7-29(24)35)30(38)34-28-15-26(32)20(14-27(28)33)13-22(37)18-42-36-12-4-5-21(36)17-41-23-10-8-19(9-11-23)31(39)40/h2-3,6-7,14-16,19,21,23H,4-5,8-13,17-18H2,1H3,(H,34,38)(H,39,40)/t19?,21-,23?/m0/s1.
What are the key properties of 4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 616.54 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66930510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).