N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide

C27H32N4O4S — CID 91605295

IUPACN-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(N(CCN(C)CCO)C(=O)c2ccc3c([nH]c4ncc(C)cc43)c2C)c1
InChIInChI=1S/C27H32N4O4S/c1-5-36(34,35)21-8-6-7-20(16-21)31(12-11-30(4)13-14-32)27(33)22-9-10-23-24-15-18(2)17-28-26(24)29-25(23)19(22)3/h6-10,15-17,32H,5,11-14H2,1-4H3,(H,28,29)
InChIKeyPIWGSLMIIBOIHP-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.70
Rot. Bonds9

About N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide

N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 91605295) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound NameN-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID91605295
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(N(CCN(C)CCO)C(=O)c2ccc3c([nH]c4ncc(C)cc43)c2C)c1
InChIInChI=1S/C27H32N4O4S/c1-5-36(34,35)21-8-6-7-20(16-21)31(12-11-30(4)13-14-32)27(33)22-9-10-23-24-15-18(2)17-28-26(24)29-25(23)19(22)3/h6-10,15-17,32H,5,11-14H2,1-4H3,(H,28,29)
InChIKeyPIWGSLMIIBOIHP-UHFFFAOYSA-N
XLogP3.70
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (CID 91605295) is N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide is CCS(=O)(=O)c1cccc(N(CCN(C)CCO)C(=O)c2ccc3c([nH]c4ncc(C)cc43)c2C)c1.
What is the InChIKey of N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is PIWGSLMIIBOIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-5-36(34,35)21-8-6-7-20(16-21)31(12-11-30(4)13-14-32)27(33)22-9-10-23-24-15-18(2)17-28-26(24)29-25(23)19(22)3/h6-10,15-17,32H,5,11-14H2,1-4H3,(H,28,29).
What are the key properties of N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 91605295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).