4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid

C30H29ClF2N4O4 — CID 174464413

IUPAC4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)C(F)(NC3CCC(C(=O)O)CC3)c3ccc[nH]3)cc2Cl)c2ccccc21
InChIInChI=1S/C30H29ClF2N4O4/c1-37-16-21(20-5-2-3-6-25(20)37)28(39)35-24-15-23(32)18(13-22(24)31)14-27(38)30(33,26-7-4-12-34-26)36-19-10-8-17(9-11-19)29(40)41/h2-7,12-13,15-17,19,34,36H,8-11,14H2,1H3,(H,35,39)(H,40,41)
InChIKeyBHNIMSPSYDCBJG-UHFFFAOYSA-N
MW583.04 g/mol
LogP5.72
Rot. Bonds9

About 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid

4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 174464413) has the molecular formula C30H29ClF2N4O4 and a molecular weight of 583.04 g/mol. Its IUPAC name is 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid
PubChem CID174464413
Molecular FormulaC30H29ClF2N4O4
Molecular Weight583.04 g/mol
Exact Mass582.18
IUPAC Name4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)C(F)(NC3CCC(C(=O)O)CC3)c3ccc[nH]3)cc2Cl)c2ccccc21
InChIInChI=1S/C30H29ClF2N4O4/c1-37-16-21(20-5-2-3-6-25(20)37)28(39)35-24-15-23(32)18(13-22(24)31)14-27(38)30(33,26-7-4-12-34-26)36-19-10-8-17(9-11-19)29(40)41/h2-7,12-13,15-17,19,34,36H,8-11,14H2,1H3,(H,35,39)(H,40,41)
InChIKeyBHNIMSPSYDCBJG-UHFFFAOYSA-N
XLogP5.72
TPSA116.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid (CID 174464413) is 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(F)c(CC(=O)C(F)(NC3CCC(C(=O)O)CC3)c3ccc[nH]3)cc2Cl)c2ccccc21.
What is the InChIKey of 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is BHNIMSPSYDCBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O4/c1-37-16-21(20-5-2-3-6-25(20)37)28(39)35-24-15-23(32)18(13-22(24)31)14-27(38)30(33,26-7-4-12-34-26)36-19-10-8-17(9-11-19)29(40)41/h2-7,12-13,15-17,19,34,36H,8-11,14H2,1H3,(H,35,39)(H,40,41).
What are the key properties of 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 583.04 g/mol, XLogP of 5.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-1-fluoro-2-oxo-1-(1H-pyrrol-2-yl)propyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174464413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).