[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate

C25H30N4O2 — CID 73297061

IUPAC[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate
SMILESCc1ccc2c(c1)c1c(n2CC(OC(=O)N2CCCC2)c2ccncc2)CCN(C)C1
InChIInChI=1S/C25H30N4O2/c1-18-5-6-22-20(15-18)21-16-27(2)14-9-23(21)29(22)17-24(19-7-10-26-11-8-19)31-25(30)28-12-3-4-13-28/h5-8,10-11,15,24H,3-4,9,12-14,16-17H2,1-2H3
InChIKeyCEAXBDXVEGRVNX-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.31
Rot. Bonds4

About [2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate

[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate (PubChem CID 73297061) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate
PubChem CID73297061
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate
SMILESCc1ccc2c(c1)c1c(n2CC(OC(=O)N2CCCC2)c2ccncc2)CCN(C)C1
InChIInChI=1S/C25H30N4O2/c1-18-5-6-22-20(15-18)21-16-27(2)14-9-23(21)29(22)17-24(19-7-10-26-11-8-19)31-25(30)28-12-3-4-13-28/h5-8,10-11,15,24H,3-4,9,12-14,16-17H2,1-2H3
InChIKeyCEAXBDXVEGRVNX-UHFFFAOYSA-N
XLogP4.31
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate?
The IUPAC name of [2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate (CID 73297061) is [2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate is Cc1ccc2c(c1)c1c(n2CC(OC(=O)N2CCCC2)c2ccncc2)CCN(C)C1.
What is the InChIKey of [2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate?
The InChIKey is CEAXBDXVEGRVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-5-6-22-20(15-18)21-16-27(2)14-9-23(21)29(22)17-24(19-7-10-26-11-8-19)31-25(30)28-12-3-4-13-28/h5-8,10-11,15,24H,3-4,9,12-14,16-17H2,1-2H3.
What are the key properties of [2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate?
[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 73297061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).