N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide

C33H38N6O3 — CID 118711094

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC5CN(C)CC5C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H38N6O3/c1-5-6-31(40)28-14-34-39(22(28)3)26-10-8-25(9-11-26)35-33(42)29-19-37(30-12-7-21(2)13-27(29)30)20-32(41)38-17-23-15-36(4)16-24(23)18-38/h7-14,19,23-24H,5-6,15-18,20H2,1-4H3,(H,35,42)
InChIKeyIAAHTPOTCBOKRX-UHFFFAOYSA-N
MW566.71 g/mol
LogP4.70
Rot. Bonds8

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711094) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide
PubChem CID118711094
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC5CN(C)CC5C4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C33H38N6O3/c1-5-6-31(40)28-14-34-39(22(28)3)26-10-8-25(9-11-26)35-33(42)29-19-37(30-12-7-21(2)13-27(29)30)20-32(41)38-17-23-15-36(4)16-24(23)18-38/h7-14,19,23-24H,5-6,15-18,20H2,1-4H3,(H,35,42)
InChIKeyIAAHTPOTCBOKRX-UHFFFAOYSA-N
XLogP4.70
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide with MolForge

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Related Compounds

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-(2-oxo-2-piperazin-1-ylethyl)indole-3-carboxamide
CID 66576450
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 70922234
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]indole-3-carboxamide;hydrochloride
CID 70926769
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
CID 118711178
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dichloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 118711186
1-[2-[(3S,7R,8aS)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methylindole-3-carboxamide
CID 118711177
4-[2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-chloroindol-1-yl]acetyl]-1-methylpiperazine-2-carboxylic acid
CID 70922634
2-[3-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-cyanoindol-1-yl]acetic acid
CID 70922550
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)-2-carbamoylphenyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 118711249
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide;hydrochloride
CID 140691691
4-[2-[[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoylamino]-4-methylphenoxy]butanoic acid
CID 118711970
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)cyclohexyl]-5-chloro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide;hydrochloride
CID 140691690

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide (CID 118711094) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC5CN(C)CC5C4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is IAAHTPOTCBOKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-5-6-31(40)28-14-34-39(22(28)3)26-10-8-25(9-11-26)35-33(42)29-19-37(30-12-7-21(2)13-27(29)30)20-32(41)38-17-23-15-36(4)16-24(23)18-38/h7-14,19,23-24H,5-6,15-18,20H2,1-4H3,(H,35,42).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 4.70, 8 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]-5-methyl-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).