N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide

C34H40N6O3 — CID 118711098

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC5CC5)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C34H40N6O3/c1-4-5-32(41)29-19-35-40(24(29)3)27-11-9-26(10-12-27)36-34(43)30-21-39(31-13-6-23(2)18-28(30)31)22-33(42)38-16-14-37(15-17-38)20-25-7-8-25/h6,9-13,18-19,21,25H,4-5,7-8,14-17,20,22H2,1-3H3,(H,36,43)
InChIKeyBWXLACRVVOIEGS-UHFFFAOYSA-N
MW580.73 g/mol
LogP5.23
Rot. Bonds10

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 118711098) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
PubChem CID118711098
Molecular FormulaC34H40N6O3
Molecular Weight580.73 g/mol
Exact Mass580.32
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC5CC5)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C34H40N6O3/c1-4-5-32(41)29-19-35-40(24(29)3)27-11-9-26(10-12-27)36-34(43)30-21-39(31-13-6-23(2)18-28(30)31)22-33(42)38-16-14-37(15-17-38)20-25-7-8-25/h6,9-13,18-19,21,25H,4-5,7-8,14-17,20,22H2,1-3H3,(H,36,43)
InChIKeyBWXLACRVVOIEGS-UHFFFAOYSA-N
XLogP5.23
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (CID 118711098) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC5CC5)CC4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The InChIKey is BWXLACRVVOIEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-4-5-32(41)29-19-35-40(24(29)3)27-11-9-26(10-12-27)36-34(43)30-21-39(31-13-6-23(2)18-28(30)31)22-33(42)38-16-14-37(15-17-38)20-25-7-8-25/h6,9-13,18-19,21,25H,4-5,7-8,14-17,20,22H2,1-3H3,(H,36,43).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 580.73 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).