2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one

C21H27N3O2 — CID 55572930

IUPAC2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCC1C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H27N3O2/c1-21(2,3)20(26)24-11-6-9-18(24)19(25)23-12-10-17-15(13-23)14-7-4-5-8-16(14)22-17/h4-5,7-8,18,22H,6,9-13H2,1-3H3
InChIKeyWGTJDJMCXDKFES-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.09
Rot. Bonds1

About 2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one

2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 55572930) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID55572930
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCC1C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H27N3O2/c1-21(2,3)20(26)24-11-6-9-18(24)19(25)23-12-10-17-15(13-23)14-7-4-5-8-16(14)22-17/h4-5,7-8,18,22H,6,9-13H2,1-3H3
InChIKeyWGTJDJMCXDKFES-UHFFFAOYSA-N
XLogP3.09
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 55572930) is 2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCCC1C(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is WGTJDJMCXDKFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-21(2,3)20(26)24-11-6-9-18(24)19(25)23-12-10-17-15(13-23)14-7-4-5-8-16(14)22-17/h4-5,7-8,18,22H,6,9-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one?
2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 55572930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).