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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Related Compounds

3-[5-(3-cyclopropylsulfonylphenyl)-9-ethyl-3-methylpyrido[2,3-b]indol-8-yl]oxypropan-1-amine
CID 68829148
5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
CID 25017784
ethane;4-[[4-(3-ethylsulfonylphenyl)-2-methylphenoxy]methyl]-1-methylpiperidine
CID 143656895
5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid
CID 58880186
5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
CID 25018283
5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carbaldehyde
CID 142694800
3-(3-ethylsulfonylphenyl)-12-methyl-6-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,10,12-pentaene
CID 70890917
8-but-3-ynoxy-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole
CID 88587524
8-bromo-5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carboxylic acid
CID 141177256
5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;methanamine
CID 143656881
5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole
CID 173115576
2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate
CID 66756342

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).