N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide

C30H34N6O3 — CID 118711070

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N[C@H]4CCNC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C30H34N6O3/c1-4-5-28(37)25-16-32-36(20(25)3)23-9-7-21(8-10-23)34-30(39)26-17-35(27-11-6-19(2)14-24(26)27)18-29(38)33-22-12-13-31-15-22/h6-11,14,16-17,22,31H,4-5,12-13,15,18H2,1-3H3,(H,33,38)(H,34,39)/t22-/m0/s1
InChIKeyJSKVQBWLDKBSQH-QFIPXVFZSA-N
MW526.64 g/mol
LogP4.16
Rot. Bonds9

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide (PubChem CID 118711070) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide
PubChem CID118711070
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N[C@H]4CCNC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C30H34N6O3/c1-4-5-28(37)25-16-32-36(20(25)3)23-9-7-21(8-10-23)34-30(39)26-17-35(27-11-6-19(2)14-24(26)27)18-29(38)33-22-12-13-31-15-22/h6-11,14,16-17,22,31H,4-5,12-13,15,18H2,1-3H3,(H,33,38)(H,34,39)/t22-/m0/s1
InChIKeyJSKVQBWLDKBSQH-QFIPXVFZSA-N
XLogP4.16
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.16
H-Bond Donors ≤ 53
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]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide (CID 118711070) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N[C@H]4CCNC4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide?
The InChIKey is JSKVQBWLDKBSQH-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-4-5-28(37)25-16-32-36(20(25)3)23-9-7-21(8-10-23)34-30(39)26-17-35(27-11-6-19(2)14-24(26)27)18-29(38)33-22-12-13-31-15-22/h6-11,14,16-17,22,31H,4-5,12-13,15,18H2,1-3H3,(H,33,38)(H,34,39)/t22-/m0/s1.
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 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]-5-methyl-1-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]indole-3-carboxamide is sourced from PubChem (CID 118711070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).