(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide

C21H25N3O — CID 95287990

IUPAC(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
SMILESCc1cccc(NC(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)c1
InChIInChI=1S/C21H25N3O/c1-14-5-4-6-16(11-14)22-21(25)24-19-8-7-15(2)12-17(19)18-13-23(3)10-9-20(18)24/h4-8,11-12,18,20H,9-10,13H2,1-3H3,(H,22,25)/t18-,20-/m1/s1
InChIKeyMZPWVJJAXPBTKB-UYAOXDASSA-N
MW335.45 g/mol
LogP4.14
Rot. Bonds1

About (4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide

(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (PubChem CID 95287990) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide.

Molecular Properties

Compound Name(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
PubChem CID95287990
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
SMILESCc1cccc(NC(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)c1
InChIInChI=1S/C21H25N3O/c1-14-5-4-6-16(11-14)22-21(25)24-19-8-7-15(2)12-17(19)18-13-23(3)10-9-20(18)24/h4-8,11-12,18,20H,9-10,13H2,1-3H3,(H,22,25)/t18-,20-/m1/s1
InChIKeyMZPWVJJAXPBTKB-UYAOXDASSA-N
XLogP4.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,9bS)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 811454
(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 7860450
N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 5004889
(4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 6599387
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 60609523
(4aS,9bR)-N-(3-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
CID 6557529
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one
CID 3646399
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226

Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The IUPAC name of (4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (CID 95287990) is (4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide.
What is the SMILES notation for (4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The canonical SMILES for (4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide is Cc1cccc(NC(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)c1.
What is the InChIKey of (4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The InChIKey is MZPWVJJAXPBTKB-UYAOXDASSA-N. The full InChI is InChI=1S/C21H25N3O/c1-14-5-4-6-16(11-14)22-21(25)24-19-8-7-15(2)12-17(19)18-13-23(3)10-9-20(18)24/h4-8,11-12,18,20H,9-10,13H2,1-3H3,(H,22,25)/t18-,20-/m1/s1.
What are the key properties of (4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide is sourced from PubChem (CID 95287990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).