[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

C25H30N4O2 — CID 73296304

IUPAC[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc2c(c1)c1c(n2CC(O)c2ccc(C(=O)N3CCCC3)nc2)CCN(C)C1
InChIInChI=1S/C25H30N4O2/c1-17-5-8-22-19(13-17)20-15-27(2)12-9-23(20)29(22)16-24(30)18-6-7-21(26-14-18)25(31)28-10-3-4-11-28/h5-8,13-14,24,30H,3-4,9-12,15-16H2,1-2H3
InChIKeyDPNCYCZGXSXBAH-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.30
Rot. Bonds4

About [5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 73296304) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID73296304
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc2c(c1)c1c(n2CC(O)c2ccc(C(=O)N3CCCC3)nc2)CCN(C)C1
InChIInChI=1S/C25H30N4O2/c1-17-5-8-22-19(13-17)20-15-27(2)12-9-23(20)29(22)16-24(30)18-6-7-21(26-14-18)25(31)28-10-3-4-11-28/h5-8,13-14,24,30H,3-4,9-12,15-16H2,1-2H3
InChIKeyDPNCYCZGXSXBAH-UHFFFAOYSA-N
XLogP3.30
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
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 [5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (CID 73296304) is [5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone is Cc1ccc2c(c1)c1c(n2CC(O)c2ccc(C(=O)N3CCCC3)nc2)CCN(C)C1.
What is the InChIKey of [5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DPNCYCZGXSXBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17-5-8-22-19(13-17)20-15-27(2)12-9-23(20)29(22)16-24(30)18-6-7-21(26-14-18)25(31)28-10-3-4-11-28/h5-8,13-14,24,30H,3-4,9-12,15-16H2,1-2H3.
What are the key properties of [5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
[5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 418.54 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-hydroxyethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 73296304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).