[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

C25H33N3O2 — CID 71470740

IUPAC[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
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2CC(C)(OC(=O)C(C)C)c1cccnc1
InChIInChI=1S/C25H33N3O2/c1-17(2)24(29)30-25(4,19-7-6-11-26-14-19)16-28-22-9-8-18(3)13-20(22)21-15-27(5)12-10-23(21)28/h6-9,11,13-14,17,21,23H,10,12,15-16H2,1-5H3
InChIKeyYTCWZCKFTUFPBQ-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.11
Rot. Bonds5

About [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

[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 (PubChem CID 71470740) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID71470740
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name[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
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2CC(C)(OC(=O)C(C)C)c1cccnc1
InChIInChI=1S/C25H33N3O2/c1-17(2)24(29)30-25(4,19-7-6-11-26-14-19)16-28-22-9-8-18(3)13-20(22)21-15-27(5)12-10-23(21)28/h6-9,11,13-14,17,21,23H,10,12,15-16H2,1-5H3
InChIKeyYTCWZCKFTUFPBQ-UHFFFAOYSA-N
XLogP4.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

2-(8-chloro-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethanol
CID 71141172
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-pyridin-4-ylmethanone
CID 11914132
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
[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(4-tert-butylphenyl)methanone
CID 25367559
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone
CID 2314652
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 58147095
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride
CID 52993501
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413
[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-4-methylpentanoate
CID 53373291

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc2c(c1)C1CN(C)CCC1N2CC(C)(OC(=O)C(C)C)c1cccnc1.
What is the InChIKey of [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?
The InChIKey is YTCWZCKFTUFPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-17(2)24(29)30-25(4,19-7-6-11-26-14-19)16-28-22-9-8-18(3)13-20(22)21-15-27(5)12-10-23(21)28/h6-9,11,13-14,17,21,23H,10,12,15-16H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 407.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 71470740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).