(3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole

C19H23N3 — CID 58159524

IUPAC(3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole
SMILESCc1ccc2c(c1)[C@@H]1CN(C)C[C@@H]1N2CCc1ccncc1
InChIInChI=1S/C19H23N3/c1-14-3-4-18-16(11-14)17-12-21(2)13-19(17)22(18)10-7-15-5-8-20-9-6-15/h3-6,8-9,11,17,19H,7,10,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyLYZCUNKEHUQIEJ-HKUYNNGSSA-N
MW293.41 g/mol
LogP2.85
Rot. Bonds3

About (3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole

(3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole (PubChem CID 58159524) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole.

Molecular Properties

Compound Name(3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole
PubChem CID58159524
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name(3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole
SMILESCc1ccc2c(c1)[C@@H]1CN(C)C[C@@H]1N2CCc1ccncc1
InChIInChI=1S/C19H23N3/c1-14-3-4-18-16(11-14)17-12-21(2)13-19(17)22(18)10-7-15-5-8-20-9-6-15/h3-6,8-9,11,17,19H,7,10,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyLYZCUNKEHUQIEJ-HKUYNNGSSA-N
XLogP2.85
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR)-2,4,7-trimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole
CID 143637572
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-pyridin-4-ylmethanone
CID 11914132
(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 58147095
1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone
CID 58159520
(2R,10S)-7-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-4(9),5,7-triene
CID 45380483
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
(1S,2R,10S,12R)-7,16-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7-triene
CID 67543853
[1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl] 2-methylpropanoate
CID 71470740
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile
CID 158212992
5-methyl-1-(2-pyridin-4-ylethyl)indole
CID 116622832

Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole?
The IUPAC name of (3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole (CID 58159524) is (3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole.
What is the SMILES notation for (3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole?
The canonical SMILES for (3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole is Cc1ccc2c(c1)[C@@H]1CN(C)C[C@@H]1N2CCc1ccncc1.
What is the InChIKey of (3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole?
The InChIKey is LYZCUNKEHUQIEJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H23N3/c1-14-3-4-18-16(11-14)17-12-21(2)13-19(17)22(18)10-7-15-5-8-20-9-6-15/h3-6,8-9,11,17,19H,7,10,12-13H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole?
(3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole has a molecular weight of 293.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-2,7-dimethyl-4-(2-pyridin-4-ylethyl)-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole is sourced from PubChem (CID 58159524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).