1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid

C32H34ClFN4O3 — CID 150144912

IUPAC1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid
SMILESCC(C)CN(c1ccc(-n2c(C(=O)O)cc3ccccc32)cc1NC(=O)Nc1ccc(Cl)cc1F)C1CCCCC1
InChIInChI=1S/C32H34ClFN4O3/c1-20(2)19-37(23-9-4-3-5-10-23)29-15-13-24(38-28-11-7-6-8-21(28)16-30(38)31(39)40)18-27(29)36-32(41)35-26-14-12-22(33)17-25(26)34/h6-8,11-18,20,23H,3-5,9-10,19H2,1-2H3,(H,39,40)(H2,35,36,41)
InChIKeyFEATXFJVADGYKU-UHFFFAOYSA-N
MW577.10 g/mol
LogP8.56
Rot. Bonds8

About 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid

1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid (PubChem CID 150144912) has the molecular formula C32H34ClFN4O3 and a molecular weight of 577.10 g/mol. Its IUPAC name is 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid
PubChem CID150144912
Molecular FormulaC32H34ClFN4O3
Molecular Weight577.10 g/mol
Exact Mass576.23
IUPAC Name1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid
SMILESCC(C)CN(c1ccc(-n2c(C(=O)O)cc3ccccc32)cc1NC(=O)Nc1ccc(Cl)cc1F)C1CCCCC1
InChIInChI=1S/C32H34ClFN4O3/c1-20(2)19-37(23-9-4-3-5-10-23)29-15-13-24(38-28-11-7-6-8-21(28)16-30(38)31(39)40)18-27(29)36-32(41)35-26-14-12-22(33)17-25(26)34/h6-8,11-18,20,23H,3-5,9-10,19H2,1-2H3,(H,39,40)(H2,35,36,41)
InChIKeyFEATXFJVADGYKU-UHFFFAOYSA-N
XLogP8.56
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.10
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid?
The IUPAC name of 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid (CID 150144912) is 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid is CC(C)CN(c1ccc(-n2c(C(=O)O)cc3ccccc32)cc1NC(=O)Nc1ccc(Cl)cc1F)C1CCCCC1.
What is the InChIKey of 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid?
The InChIKey is FEATXFJVADGYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O3/c1-20(2)19-37(23-9-4-3-5-10-23)29-15-13-24(38-28-11-7-6-8-21(28)16-30(38)31(39)40)18-27(29)36-32(41)35-26-14-12-22(33)17-25(26)34/h6-8,11-18,20,23H,3-5,9-10,19H2,1-2H3,(H,39,40)(H2,35,36,41).
What are the key properties of 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid?
1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid has a molecular weight of 577.10 g/mol, XLogP of 8.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 150144912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).