N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide

C34H42N6O7S3 — CID 67490122

IUPACN-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide
SMILESCC(=O)N1CCN(CC(CNC(=O)c2cc3cc(OCCCS(C)(=O)=O)cc(NS(=O)(=O)c4ccccn4)c3[nH]2)SCc2ccccc2)CC1
InChIInChI=1S/C34H42N6O7S3/c1-25(41)40-15-13-39(14-16-40)23-29(48-24-26-9-4-3-5-10-26)22-36-34(42)31-20-27-19-28(47-17-8-18-49(2,43)44)21-30(33(27)37-31)38-50(45,46)32-11-6-7-12-35-32/h3-7,9-12,19-21,29,37-38H,8,13-18,22-24H2,1-2H3,(H,36,42)
InChIKeyVHMKYBXFQAEXML-UHFFFAOYSA-N
MW742.95 g/mol
LogP3.37
Rot. Bonds16

About N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide

N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide (PubChem CID 67490122) has the molecular formula C34H42N6O7S3 and a molecular weight of 742.95 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide
PubChem CID67490122
Molecular FormulaC34H42N6O7S3
Molecular Weight742.95 g/mol
Exact Mass742.23
IUPAC NameN-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide
SMILESCC(=O)N1CCN(CC(CNC(=O)c2cc3cc(OCCCS(C)(=O)=O)cc(NS(=O)(=O)c4ccccn4)c3[nH]2)SCc2ccccc2)CC1
InChIInChI=1S/C34H42N6O7S3/c1-25(41)40-15-13-39(14-16-40)23-29(48-24-26-9-4-3-5-10-26)22-36-34(42)31-20-27-19-28(47-17-8-18-49(2,43)44)21-30(33(27)37-31)38-50(45,46)32-11-6-7-12-35-32/h3-7,9-12,19-21,29,37-38H,8,13-18,22-24H2,1-2H3,(H,36,42)
InChIKeyVHMKYBXFQAEXML-UHFFFAOYSA-N
XLogP3.37
TPSA170.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.95
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide (CID 67490122) is N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide is CC(=O)N1CCN(CC(CNC(=O)c2cc3cc(OCCCS(C)(=O)=O)cc(NS(=O)(=O)c4ccccn4)c3[nH]2)SCc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide?
The InChIKey is VHMKYBXFQAEXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O7S3/c1-25(41)40-15-13-39(14-16-40)23-29(48-24-26-9-4-3-5-10-26)22-36-34(42)31-20-27-19-28(47-17-8-18-49(2,43)44)21-30(33(27)37-31)38-50(45,46)32-11-6-7-12-35-32/h3-7,9-12,19-21,29,37-38H,8,13-18,22-24H2,1-2H3,(H,36,42).
What are the key properties of N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide?
N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide has a molecular weight of 742.95 g/mol, XLogP of 3.37, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide is sourced from PubChem (CID 67490122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).