5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide

C30H38N4O3S — CID 70999127

IUPAC5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(C2=CC(C(=O)NC3CCN(C(C)C)CC3)=C(C)C3Nc4ncc(C)cc4C23)c1
InChIInChI=1S/C30H38N4O3S/c1-6-38(36,37)23-9-7-8-21(15-23)25-16-24(30(35)32-22-10-12-34(13-11-22)18(2)3)20(5)28-27(25)26-14-19(4)17-31-29(26)33-28/h7-9,14-18,22,27-28H,6,10-13H2,1-5H3,(H,31,33)(H,32,35)
InChIKeyOMXGTIOUXWWIRY-UHFFFAOYSA-N
MW534.73 g/mol
LogP4.46
Rot. Bonds6

About 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide

5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 70999127) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Name5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide
PubChem CID70999127
Molecular FormulaC30H38N4O3S
Molecular Weight534.73 g/mol
Exact Mass534.27
IUPAC Name5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(C2=CC(C(=O)NC3CCN(C(C)C)CC3)=C(C)C3Nc4ncc(C)cc4C23)c1
InChIInChI=1S/C30H38N4O3S/c1-6-38(36,37)23-9-7-8-21(15-23)25-16-24(30(35)32-22-10-12-34(13-11-22)18(2)3)20(5)28-27(25)26-14-19(4)17-31-29(26)33-28/h7-9,14-18,22,27-28H,6,10-13H2,1-5H3,(H,31,33)(H,32,35)
InChIKeyOMXGTIOUXWWIRY-UHFFFAOYSA-N
XLogP4.46
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide (CID 70999127) is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide is CCS(=O)(=O)c1cccc(C2=CC(C(=O)NC3CCN(C(C)C)CC3)=C(C)C3Nc4ncc(C)cc4C23)c1.
What is the InChIKey of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is OMXGTIOUXWWIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-6-38(36,37)23-9-7-8-21(15-23)25-16-24(30(35)32-22-10-12-34(13-11-22)18(2)3)20(5)28-27(25)26-14-19(4)17-31-29(26)33-28/h7-9,14-18,22,27-28H,6,10-13H2,1-5H3,(H,31,33)(H,32,35).
What are the key properties of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide?
5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 534.73 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-8a,9-dihydro-4bH-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 70999127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).