2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C26H26N2O2S — CID 53371848

IUPAC2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)CCN(C)C1
InChIInChI=1S/C26H26N2O2S/c1-18-7-12-25-23(15-18)24-17-27(2)14-13-26(24)28(25)21-6-4-5-20(16-21)19-8-10-22(11-9-19)31(3,29)30/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyHUXPTTFCGKPVQP-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.00
Rot. Bonds3

About 2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 53371848) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID53371848
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)CCN(C)C1
InChIInChI=1S/C26H26N2O2S/c1-18-7-12-25-23(15-18)24-17-27(2)14-13-26(24)28(25)21-6-4-5-20(16-21)19-8-10-22(11-9-19)31(3,29)30/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyHUXPTTFCGKPVQP-UHFFFAOYSA-N
XLogP5.00
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)benzenesulfonamide
CID 71007712
5-(2,6-dimethyl-4-pyridinyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 53371847
2,8-dimethyl-5-[2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 53373562
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 67379209
5-(6-cyclopropyl-3-pyridinyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 70863040
8-methoxy-2-methyl-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 12629907
5-[5-(1H-indazol-4-yl)-2-pyridinyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 67378834
3-methyl-6-[6-methyl-9-(3-methylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 174182038
9-[9-[4-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3-(3-methylcarbazol-9-yl)-6-phenylcarbazole
CID 121444321
3,6-dimethyl-9-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]carbazole
CID 118488392
3-[3-(4-methylphenyl)phenyl]-9-(3-phenylphenyl)carbazole
CID 144639934
2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 67312399

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 53371848) is 2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)CCN(C)C1.
What is the InChIKey of 2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is HUXPTTFCGKPVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-18-7-12-25-23(15-18)24-17-27(2)14-13-26(24)28(25)21-6-4-5-20(16-21)19-8-10-22(11-9-19)31(3,29)30/h4-12,15-16H,13-14,17H2,1-3H3.
What are the key properties of 2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 430.57 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[3-(4-methylsulfonylphenyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 53371848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).