[2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate

C29H39N3O2 — CID 90335812

IUPAC[2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate
SMILESCc1cc(CC(C)(OC(=O)C(C)CC(C)C)c2cccnc2)c2c(c1)c1c(n2C)CCN(C)C1
InChIInChI=1S/C29H39N3O2/c1-19(2)13-21(4)28(33)34-29(5,23-9-8-11-30-17-23)16-22-14-20(3)15-24-25-18-31(6)12-10-26(25)32(7)27(22)24/h8-9,11,14-15,17,19,21H,10,12-13,16,18H2,1-7H3
InChIKeyPJAYHMSOVKPSFM-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.55
Rot. Bonds7

About [2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate

[2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate (PubChem CID 90335812) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is [2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate.

Molecular Properties

Compound Name[2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate
PubChem CID90335812
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name[2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate
SMILESCc1cc(CC(C)(OC(=O)C(C)CC(C)C)c2cccnc2)c2c(c1)c1c(n2C)CCN(C)C1
InChIInChI=1S/C29H39N3O2/c1-19(2)13-21(4)28(33)34-29(5,23-9-8-11-30-17-23)16-22-14-20(3)15-24-25-18-31(6)12-10-26(25)32(7)27(22)24/h8-9,11,14-15,17,19,21H,10,12-13,16,18H2,1-7H3
InChIKeyPJAYHMSOVKPSFM-UHFFFAOYSA-N
XLogP5.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate with MolForge

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Related Compounds

2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride
CID 14789979
2'-(1-ethylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 14789984
8-Methyl-2-(1-methylindol-3-yl)-1-oxa-3,8-diazaspiro[4.5]dec-2-ene
CID 15176150
2'-(1-methylindol-3-yl)spiro[1-azabicyclo[3.3.1]nonane-4,5'-4H-1,3-oxazole]
CID 15176165
2'-(1,5-dimethylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 15176173
2'-(1,7-dimethylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 15176174
(3S)-2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 14789980
(3R)-2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 14789981
2'-(1-prop-2-enylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 14789986
(3R)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide
CID 15176161
(3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide
CID 15176163
Pyridin-4-ylmethyl 9-pentylcarbazole-3-carboxylate
CID 73355622

Frequently Asked Questions

What is the IUPAC name of [2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate?
The IUPAC name of [2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate (CID 90335812) is [2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate.
What is the SMILES notation for [2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate?
The canonical SMILES for [2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate is Cc1cc(CC(C)(OC(=O)C(C)CC(C)C)c2cccnc2)c2c(c1)c1c(n2C)CCN(C)C1.
What is the InChIKey of [2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate?
The InChIKey is PJAYHMSOVKPSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-19(2)13-21(4)28(33)34-29(5,23-9-8-11-30-17-23)16-22-14-20(3)15-24-25-18-31(6)12-10-26(25)32(7)27(22)24/h8-9,11,14-15,17,19,21H,10,12-13,16,18H2,1-7H3.
What are the key properties of [2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate?
[2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate has a molecular weight of 461.65 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-pyridin-3-yl-1-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)propan-2-yl] 2,4-dimethylpentanoate is sourced from PubChem (CID 90335812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).