N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide

C32H38N6O3 — CID 118711077

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NC4CCN(C)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-5-6-30(39)27-18-33-38(22(27)3)25-10-8-23(9-11-25)35-32(41)28-19-37(29-12-7-21(2)17-26(28)29)20-31(40)34-24-13-15-36(4)16-14-24/h7-12,17-19,24H,5-6,13-16,20H2,1-4H3,(H,34,40)(H,35,41)
InChIKeyBNPMHIJZHNZZMT-UHFFFAOYSA-N
MW554.70 g/mol
LogP4.89
Rot. Bonds9

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711077) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide
PubChem CID118711077
Molecular FormulaC32H38N6O3
Molecular Weight554.70 g/mol
Exact Mass554.30
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NC4CCN(C)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H38N6O3/c1-5-6-30(39)27-18-33-38(22(27)3)25-10-8-23(9-11-25)35-32(41)28-19-37(29-12-7-21(2)17-26(28)29)20-31(40)34-24-13-15-36(4)16-14-24/h7-12,17-19,24H,5-6,13-16,20H2,1-4H3,(H,34,40)(H,35,41)
InChIKeyBNPMHIJZHNZZMT-UHFFFAOYSA-N
XLogP4.89
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 24958200
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CID 24958198
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CID 11690363
2-[3-[[4-(4-Butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid
CID 66575818
Dihydropyrrolopyrazole, 9
CID 10203646
1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
CID 132169624
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide (CID 118711077) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NC4CCN(C)CC4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is BNPMHIJZHNZZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-5-6-30(39)27-18-33-38(22(27)3)25-10-8-23(9-11-25)35-32(41)28-19-37(29-12-7-21(2)17-26(28)29)20-31(40)34-24-13-15-36(4)16-14-24/h7-12,17-19,24H,5-6,13-16,20H2,1-4H3,(H,34,40)(H,35,41).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 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-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).