2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide

C27H42N4O4S — CID 143648015

IUPAC2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
SMILESCCCC(CC)N1CCc2c(c3cc(C(=O)N(C)CCCC(=O)NC(C)C)ccc3n2S(C)(=O)=O)C1
InChIInChI=1S/C27H42N4O4S/c1-7-10-21(8-2)30-16-14-25-23(18-30)22-17-20(12-13-24(22)31(25)36(6,34)35)27(33)29(5)15-9-11-26(32)28-19(3)4/h12-13,17,19,21H,7-11,14-16,18H2,1-6H3,(H,28,32)
InChIKeyINUZKJFCFVUXRZ-UHFFFAOYSA-N
MW518.72 g/mol
LogP3.76
Rot. Bonds11

About 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide

2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide (PubChem CID 143648015) has the molecular formula C27H42N4O4S and a molecular weight of 518.72 g/mol. Its IUPAC name is 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide.

Molecular Properties

Compound Name2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
PubChem CID143648015
Molecular FormulaC27H42N4O4S
Molecular Weight518.72 g/mol
Exact Mass518.29
IUPAC Name2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
SMILESCCCC(CC)N1CCc2c(c3cc(C(=O)N(C)CCCC(=O)NC(C)C)ccc3n2S(C)(=O)=O)C1
InChIInChI=1S/C27H42N4O4S/c1-7-10-21(8-2)30-16-14-25-23(18-30)22-17-20(12-13-24(22)31(25)36(6,34)35)27(33)29(5)15-9-11-26(32)28-19(3)4/h12-13,17,19,21H,7-11,14-16,18H2,1-6H3,(H,28,32)
InChIKeyINUZKJFCFVUXRZ-UHFFFAOYSA-N
XLogP3.76
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.72
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The IUPAC name of 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide (CID 143648015) is 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide.
What is the SMILES notation for 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The canonical SMILES for 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide is CCCC(CC)N1CCc2c(c3cc(C(=O)N(C)CCCC(=O)NC(C)C)ccc3n2S(C)(=O)=O)C1.
What is the InChIKey of 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The InChIKey is INUZKJFCFVUXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4S/c1-7-10-21(8-2)30-16-14-25-23(18-30)22-17-20(12-13-24(22)31(25)36(6,34)35)27(33)29(5)15-9-11-26(32)28-19(3)4/h12-13,17,19,21H,7-11,14-16,18H2,1-6H3,(H,28,32).
What are the key properties of 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide has a molecular weight of 518.72 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-3-yl-N-methyl-5-methylsulfonyl-N-[4-oxo-4-(propan-2-ylamino)butyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide is sourced from PubChem (CID 143648015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).