5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide

C28H34N4O4S — CID 70943474

IUPAC5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCc1cnc2[nH]c3c(C)c(C(=O)NCCN(C)CCO)cc(C4=CC(S(=O)(=O)C5CC5)=CCC4)c3c2c1
InChIInChI=1S/C28H34N4O4S/c1-17-13-24-25-23(19-5-4-6-21(14-19)37(35,36)20-7-8-20)15-22(18(2)26(25)31-27(24)30-16-17)28(34)29-9-10-32(3)11-12-33/h6,13-16,20,33H,4-5,7-12H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyHHEPYZGUGYLZBE-UHFFFAOYSA-N
MW522.67 g/mol
LogP3.63
Rot. Bonds9

About 5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide

5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 70943474) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Name5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID70943474
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCc1cnc2[nH]c3c(C)c(C(=O)NCCN(C)CCO)cc(C4=CC(S(=O)(=O)C5CC5)=CCC4)c3c2c1
InChIInChI=1S/C28H34N4O4S/c1-17-13-24-25-23(19-5-4-6-21(14-19)37(35,36)20-7-8-20)15-22(18(2)26(25)31-27(24)30-16-17)28(34)29-9-10-32(3)11-12-33/h6,13-16,20,33H,4-5,7-12H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyHHEPYZGUGYLZBE-UHFFFAOYSA-N
XLogP3.63
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of 5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (CID 70943474) is 5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for 5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for 5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide is Cc1cnc2[nH]c3c(C)c(C(=O)NCCN(C)CCO)cc(C4=CC(S(=O)(=O)C5CC5)=CCC4)c3c2c1.
What is the InChIKey of 5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is HHEPYZGUGYLZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-17-13-24-25-23(19-5-4-6-21(14-19)37(35,36)20-7-8-20)15-22(18(2)26(25)31-27(24)30-16-17)28(34)29-9-10-32(3)11-12-33/h6,13-16,20,33H,4-5,7-12H2,1-3H3,(H,29,34)(H,30,31).
What are the key properties of 5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopropylsulfonylcyclohexa-1,3-dien-1-yl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 70943474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).