5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide

C29H31ClN6O3 — CID 118711192

IUPAC5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide
SMILESCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIInChI=1S/C29H31ClN6O3/c1-4-27(37)24-16-31-36(19(24)2)22-8-6-21(7-9-22)32-29(39)25-17-35(26-10-5-20(30)15-23(25)26)18-28(38)34-13-11-33(3)12-14-34/h5-10,15-17H,4,11-14,18H2,1-3H3,(H,32,39)
InChIKeyORKAQHAYFDUVRI-UHFFFAOYSA-N
MW547.06 g/mol
LogP4.41
Rot. Bonds7

About 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide

5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide (PubChem CID 118711192) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide
PubChem CID118711192
Molecular FormulaC29H31ClN6O3
Molecular Weight547.06 g/mol
Exact Mass546.21
IUPAC Name5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide
SMILESCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C
InChIInChI=1S/C29H31ClN6O3/c1-4-27(37)24-16-31-36(19(24)2)22-8-6-21(7-9-22)32-29(39)25-17-35(26-10-5-20(30)15-23(25)26)18-28(38)34-13-11-33(3)12-14-34/h5-10,15-17H,4,11-14,18H2,1-3H3,(H,32,39)
InChIKeyORKAQHAYFDUVRI-UHFFFAOYSA-N
XLogP4.41
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide?
The IUPAC name of 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide (CID 118711192) is 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide.
What is the SMILES notation for 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide?
The canonical SMILES for 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide is CCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)cc2)c1C.
What is the InChIKey of 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide?
The InChIKey is ORKAQHAYFDUVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-4-27(37)24-16-31-36(19(24)2)22-8-6-21(7-9-22)32-29(39)25-17-35(26-10-5-20(30)15-23(25)26)18-28(38)34-13-11-33(3)12-14-34/h5-10,15-17H,4,11-14,18H2,1-3H3,(H,32,39).
What are the key properties of 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide?
5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide has a molecular weight of 547.06 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-[4-(5-methyl-4-propanoylpyrazol-1-yl)phenyl]indole-3-carboxamide is sourced from PubChem (CID 118711192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).