N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide

C32H36ClFN6O4 — CID 66576376

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCOC)CC4)c4cc(F)c(Cl)cc34)cc2)c1C
InChIInChI=1S/C32H36ClFN6O4/c1-4-5-30(41)25-18-35-40(21(25)2)23-8-6-22(7-9-23)36-32(43)26-19-39(29-17-28(34)27(33)16-24(26)29)20-31(42)38-12-10-37(11-13-38)14-15-44-3/h6-9,16-19H,4-5,10-15,20H2,1-3H3,(H,36,43)
InChIKeySQPNEPDCXCZAFZ-UHFFFAOYSA-N
MW623.13 g/mol
LogP4.95
Rot. Bonds11

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 66576376) has the molecular formula C32H36ClFN6O4 and a molecular weight of 623.13 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID66576376
Molecular FormulaC32H36ClFN6O4
Molecular Weight623.13 g/mol
Exact Mass622.25
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCOC)CC4)c4cc(F)c(Cl)cc34)cc2)c1C
InChIInChI=1S/C32H36ClFN6O4/c1-4-5-30(41)25-18-35-40(21(25)2)23-8-6-22(7-9-23)36-32(43)26-19-39(29-17-28(34)27(33)16-24(26)29)20-31(42)38-12-10-37(11-13-38)14-15-44-3/h6-9,16-19H,4-5,10-15,20H2,1-3H3,(H,36,43)
InChIKeySQPNEPDCXCZAFZ-UHFFFAOYSA-N
XLogP4.95
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.13
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide (CID 66576376) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCOC)CC4)c4cc(F)c(Cl)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is SQPNEPDCXCZAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN6O4/c1-4-5-30(41)25-18-35-40(21(25)2)23-8-6-22(7-9-23)36-32(43)26-19-39(29-17-28(34)27(33)16-24(26)29)20-31(42)38-12-10-37(11-13-38)14-15-44-3/h6-9,16-19H,4-5,10-15,20H2,1-3H3,(H,36,43).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 623.13 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 66576376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).