4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid

C31H33ClN6O5 — CID 70922634

IUPAC4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)C(C(=O)O)C4)c4ccc(Cl)cc34)cc2)c1C
InChIInChI=1S/C31H33ClN6O5/c1-4-5-28(39)24-15-33-38(19(24)2)22-9-7-21(8-10-22)34-30(41)25-16-37(26-11-6-20(32)14-23(25)26)18-29(40)36-13-12-35(3)27(17-36)31(42)43/h6-11,14-16,27H,4-5,12-13,17-18H2,1-3H3,(H,34,41)(H,42,43)
InChIKeyLKCDEHCVSFDCMV-UHFFFAOYSA-N
MW605.10 g/mol
LogP4.25
Rot. Bonds9

About 4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid

4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 70922634) has the molecular formula C31H33ClN6O5 and a molecular weight of 605.10 g/mol. Its IUPAC name is 4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID70922634
Molecular FormulaC31H33ClN6O5
Molecular Weight605.10 g/mol
Exact Mass604.22
IUPAC Name4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)C(C(=O)O)C4)c4ccc(Cl)cc34)cc2)c1C
InChIInChI=1S/C31H33ClN6O5/c1-4-5-28(39)24-15-33-38(19(24)2)22-9-7-21(8-10-22)34-30(41)25-16-37(26-11-6-20(32)14-23(25)26)18-29(40)36-13-12-35(3)27(17-36)31(42)43/h6-11,14-16,27H,4-5,12-13,17-18H2,1-3H3,(H,34,41)(H,42,43)
InChIKeyLKCDEHCVSFDCMV-UHFFFAOYSA-N
XLogP4.25
TPSA129.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.10
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of 4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid (CID 70922634) is 4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for 4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)C(C(=O)O)C4)c4ccc(Cl)cc34)cc2)c1C.
What is the InChIKey of 4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is LKCDEHCVSFDCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O5/c1-4-5-28(39)24-15-33-38(19(24)2)22-9-7-21(8-10-22)34-30(41)25-16-37(26-11-6-20(32)14-23(25)26)18-29(40)36-13-12-35(3)27(17-36)31(42)43/h6-11,14-16,27H,4-5,12-13,17-18H2,1-3H3,(H,34,41)(H,42,43).
What are the key properties of 4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid?
4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid has a molecular weight of 605.10 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 70922634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).