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

C28H31ClN4O4S — CID 25017785

IUPAC3-chloro-5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(CCO)CC3)c(C)c3[nH]c4ncc(Cl)cc4c23)c1
InChIInChI=1S/C28H31ClN4O4S/c1-3-38(36,37)21-6-4-5-18(13-21)23-15-22(28(35)31-20-7-9-33(10-8-20)11-12-34)17(2)26-25(23)24-14-19(29)16-30-27(24)32-26/h4-6,13-16,20,34H,3,7-12H2,1-2H3,(H,30,32)(H,31,35)
InChIKeyDTVMIDUSFPYSCA-UHFFFAOYSA-N
MW555.10 g/mol
LogP4.33
Rot. Bonds7

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

3-chloro-5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 25017785) has the molecular formula C28H31ClN4O4S and a molecular weight of 555.10 g/mol. Its IUPAC name is 3-chloro-5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID25017785
Molecular FormulaC28H31ClN4O4S
Molecular Weight555.10 g/mol
Exact Mass554.18
IUPAC Name3-chloro-5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(CCO)CC3)c(C)c3[nH]c4ncc(Cl)cc4c23)c1
InChIInChI=1S/C28H31ClN4O4S/c1-3-38(36,37)21-6-4-5-18(13-21)23-15-22(28(35)31-20-7-9-33(10-8-20)11-12-34)17(2)26-25(23)24-14-19(29)16-30-27(24)32-26/h4-6,13-16,20,34H,3,7-12H2,1-2H3,(H,30,32)(H,31,35)
InChIKeyDTVMIDUSFPYSCA-UHFFFAOYSA-N
XLogP4.33
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.10
LogP ≤ 54.33
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
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CID 70845232
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CID 70925127
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-ethylsulfonylphenyl)-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-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide (CID 25017785) is 3-chloro-5-(3-ethylsulfonylphenyl)-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-ethylsulfonylphenyl)-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-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide is CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(CCO)CC3)c(C)c3[nH]c4ncc(Cl)cc4c23)c1.
What is the InChIKey of 3-chloro-5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is DTVMIDUSFPYSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4S/c1-3-38(36,37)21-6-4-5-18(13-21)23-15-22(28(35)31-20-7-9-33(10-8-20)11-12-34)17(2)26-25(23)24-14-19(29)16-30-27(24)32-26/h4-6,13-16,20,34H,3,7-12H2,1-2H3,(H,30,32)(H,31,35).
What are the key properties of 3-chloro-5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?
3-chloro-5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 555.10 g/mol, XLogP of 4.33, 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-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 25017785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).