3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide

C29H31ClN4O4S — CID 25017787

IUPAC3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCc1c(C(=O)NC2CCN(CCO)CC2)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C29H31ClN4O4S/c1-17-23(29(36)32-20-7-9-34(10-8-20)11-12-35)15-24(26-25-14-19(30)16-31-28(25)33-27(17)26)18-3-2-4-22(13-18)39(37,38)21-5-6-21/h2-4,13-16,20-21,35H,5-12H2,1H3,(H,31,33)(H,32,36)
InChIKeyVOGWPKHEICDHSX-UHFFFAOYSA-N
MW567.11 g/mol
LogP4.47
Rot. Bonds7

About 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide

3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 25017787) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 g/mol. Its IUPAC name is 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID25017787
Molecular FormulaC29H31ClN4O4S
Molecular Weight567.11 g/mol
Exact Mass566.18
IUPAC Name3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCc1c(C(=O)NC2CCN(CCO)CC2)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12
InChIInChI=1S/C29H31ClN4O4S/c1-17-23(29(36)32-20-7-9-34(10-8-20)11-12-35)15-24(26-25-14-19(30)16-31-28(25)33-27(17)26)18-3-2-4-22(13-18)39(37,38)21-5-6-21/h2-4,13-16,20-21,35H,5-12H2,1H3,(H,31,33)(H,32,36)
InChIKeyVOGWPKHEICDHSX-UHFFFAOYSA-N
XLogP4.47
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 25017533
CID 25017533
CID 16124102
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CID 24970120
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CID 25017535
CID 25017535
CID 57741387
CID 57741387
CID 70845232
CID 70845232
CID 70925127
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide (CID 25017787) is 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide is Cc1c(C(=O)NC2CCN(CCO)CC2)cc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12.
What is the InChIKey of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is VOGWPKHEICDHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-17-23(29(36)32-20-7-9-34(10-8-20)11-12-35)15-24(26-25-14-19(30)16-31-28(25)33-27(17)26)18-3-2-4-22(13-18)39(37,38)21-5-6-21/h2-4,13-16,20-21,35H,5-12H2,1H3,(H,31,33)(H,32,36).
What are the key properties of 3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?
3-chloro-5-(3-cyclopropylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 567.11 g/mol, XLogP of 4.47, 7 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-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 25017787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).