8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C22H23ClN2O2S — CID 71008291

IUPAC8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C22H23ClN2O2S/c1-15(16-5-4-6-18(11-16)28(3,26)27)13-25-21-8-7-17(23)12-19(21)20-14-24(2)10-9-22(20)25/h4-8,11-13H,9-10,14H2,1-3H3/b15-13+
InChIKeyHRNDMDHVRXPANX-FYWRMAATSA-N
MW414.96 g/mol
LogP4.70
Rot. Bonds3

About 8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 71008291) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID71008291
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C22H23ClN2O2S/c1-15(16-5-4-6-18(11-16)28(3,26)27)13-25-21-8-7-17(23)12-19(21)20-14-24(2)10-9-22(20)25/h4-8,11-13H,9-10,14H2,1-3H3/b15-13+
InChIKeyHRNDMDHVRXPANX-FYWRMAATSA-N
XLogP4.70
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 71008291) is 8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is HRNDMDHVRXPANX-FYWRMAATSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-15(16-5-4-6-18(11-16)28(3,26)27)13-25-21-8-7-17(23)12-19(21)20-14-24(2)10-9-22(20)25/h4-8,11-13H,9-10,14H2,1-3H3/b15-13+.
What are the key properties of 8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 414.96 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methyl-5-[(E)-2-(3-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 71008291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).