1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide

C27H36N4O4S — CID 54585764

IUPAC1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(C(=O)NCCCN3CCN(C)CC3)c3ccccc32)c(C)c1C
InChIInChI=1S/C27H36N4O4S/c1-19-20(2)25(12-11-24(19)35-5)36(33,34)31-21(3)26(22-9-6-7-10-23(22)31)27(32)28-13-8-14-30-17-15-29(4)16-18-30/h6-7,9-12H,8,13-18H2,1-5H3,(H,28,32)
InChIKeyLMOQRPKIDDELJS-UHFFFAOYSA-N
MW512.68 g/mol
LogP3.18
Rot. Bonds8

About 1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide

1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide (PubChem CID 54585764) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide
PubChem CID54585764
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Name1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)n2c(C)c(C(=O)NCCCN3CCN(C)CC3)c3ccccc32)c(C)c1C
InChIInChI=1S/C27H36N4O4S/c1-19-20(2)25(12-11-24(19)35-5)36(33,34)31-21(3)26(22-9-6-7-10-23(22)31)27(32)28-13-8-14-30-17-15-29(4)16-18-30/h6-7,9-12H,8,13-18H2,1-5H3,(H,28,32)
InChIKeyLMOQRPKIDDELJS-UHFFFAOYSA-N
XLogP3.18
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide?
The IUPAC name of 1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide (CID 54585764) is 1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide.
What is the SMILES notation for 1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide?
The canonical SMILES for 1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide is COc1ccc(S(=O)(=O)n2c(C)c(C(=O)NCCCN3CCN(C)CC3)c3ccccc32)c(C)c1C.
What is the InChIKey of 1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide?
The InChIKey is LMOQRPKIDDELJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-19-20(2)25(12-11-24(19)35-5)36(33,34)31-21(3)26(22-9-6-7-10-23(22)31)27(32)28-13-8-14-30-17-15-29(4)16-18-30/h6-7,9-12H,8,13-18H2,1-5H3,(H,28,32).
What are the key properties of 1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide?
1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]indole-3-carboxamide is sourced from PubChem (CID 54585764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).