5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole

C27H31N3O2S — CID 91299536

IUPAC5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole
SMILESCCS(=O)(=O)c1cccc(-c2ccc(C)c3c2c2cc(C)cnc2n3C2CCN(C)CC2)c1
InChIInChI=1S/C27H31N3O2S/c1-5-33(31,32)22-8-6-7-20(16-22)23-10-9-19(3)26-25(23)24-15-18(2)17-28-27(24)30(26)21-11-13-29(4)14-12-21/h6-10,15-17,21H,5,11-14H2,1-4H3
InChIKeyMUSFUNOPZRPFLA-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.53
Rot. Bonds4

About 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole

5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole (PubChem CID 91299536) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole
PubChem CID91299536
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole
SMILESCCS(=O)(=O)c1cccc(-c2ccc(C)c3c2c2cc(C)cnc2n3C2CCN(C)CC2)c1
InChIInChI=1S/C27H31N3O2S/c1-5-33(31,32)22-8-6-7-20(16-22)23-10-9-19(3)26-25(23)24-15-18(2)17-28-27(24)30(26)21-11-13-29(4)14-12-21/h6-10,15-17,21H,5,11-14H2,1-4H3
InChIKeyMUSFUNOPZRPFLA-UHFFFAOYSA-N
XLogP5.53
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole?
The IUPAC name of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole (CID 91299536) is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole.
What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole?
The canonical SMILES for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole is CCS(=O)(=O)c1cccc(-c2ccc(C)c3c2c2cc(C)cnc2n3C2CCN(C)CC2)c1.
What is the InChIKey of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole?
The InChIKey is MUSFUNOPZRPFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-5-33(31,32)22-8-6-7-20(16-22)23-10-9-19(3)26-25(23)24-15-18(2)17-28-27(24)30(26)21-11-13-29(4)14-12-21/h6-10,15-17,21H,5,11-14H2,1-4H3.
What are the key properties of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole?
5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole has a molecular weight of 461.63 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9-(1-methylpiperidin-4-yl)pyrido[2,3-b]indole is sourced from PubChem (CID 91299536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).