3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide

C27H29ClN4O4S — CID 25018036

IUPAC3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCc1c(C(=O)NCCN(C)CCO)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C27H29ClN4O4S/c1-16-21(27(34)29-8-9-32(2)10-11-33)14-22(24-23-13-18(28)15-30-26(23)31-25(16)24)17-4-3-5-20(12-17)37(35,36)19-6-7-19/h3-5,12-15,19,33H,6-11H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyUEAOBPNBGJIEEC-UHFFFAOYSA-N
MW541.07 g/mol
LogP3.93
Rot. Bonds9

About 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide

3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 25018036) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID25018036
Molecular FormulaC27H29ClN4O4S
Molecular Weight541.07 g/mol
Exact Mass540.16
IUPAC Name3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCc1c(C(=O)NCCN(C)CCO)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C27H29ClN4O4S/c1-16-21(27(34)29-8-9-32(2)10-11-33)14-22(24-23-13-18(28)15-30-26(23)31-25(16)24)17-4-3-5-20(12-17)37(35,36)19-6-7-19/h3-5,12-15,19,33H,6-11H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyUEAOBPNBGJIEEC-UHFFFAOYSA-N
XLogP3.93
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.07
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide (CID 25018036) is 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide is Cc1c(C(=O)NCCN(C)CCO)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.
What is the InChIKey of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is UEAOBPNBGJIEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c1-16-21(27(34)29-8-9-32(2)10-11-33)14-22(24-23-13-18(28)15-30-26(23)31-25(16)24)17-4-3-5-20(12-17)37(35,36)19-6-7-19/h3-5,12-15,19,33H,6-11H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?
3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 541.07 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 25018036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).