(1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone

C26H31F2N3O — CID 175046726

IUPAC(1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone
SMILESCc1cc(-c2[nH]c3ccc(C(=O)C4CCCN4C(C)(C)C)cc3c2CC(F)F)cc(C)n1
InChIInChI=1S/C26H31F2N3O/c1-15-11-18(12-16(2)29-15)24-20(14-23(27)28)19-13-17(8-9-21(19)30-24)25(32)22-7-6-10-31(22)26(3,4)5/h8-9,11-13,22-23,30H,6-7,10,14H2,1-5H3
InChIKeyFCGZXPHYDZZMGE-UHFFFAOYSA-N
MW439.55 g/mol
LogP6.10
Rot. Bonds5

About (1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone

(1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone (PubChem CID 175046726) has the molecular formula C26H31F2N3O and a molecular weight of 439.55 g/mol. Its IUPAC name is (1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone.

Molecular Properties

Compound Name(1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone
PubChem CID175046726
Molecular FormulaC26H31F2N3O
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name(1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone
SMILESCc1cc(-c2[nH]c3ccc(C(=O)C4CCCN4C(C)(C)C)cc3c2CC(F)F)cc(C)n1
InChIInChI=1S/C26H31F2N3O/c1-15-11-18(12-16(2)29-15)24-20(14-23(27)28)19-13-17(8-9-21(19)30-24)25(32)22-7-6-10-31(22)26(3,4)5/h8-9,11-13,22-23,30H,6-7,10,14H2,1-5H3
InChIKeyFCGZXPHYDZZMGE-UHFFFAOYSA-N
XLogP6.10
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone?
The IUPAC name of (1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone (CID 175046726) is (1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone.
What is the SMILES notation for (1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone?
The canonical SMILES for (1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone is Cc1cc(-c2[nH]c3ccc(C(=O)C4CCCN4C(C)(C)C)cc3c2CC(F)F)cc(C)n1.
What is the InChIKey of (1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone?
The InChIKey is FCGZXPHYDZZMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O/c1-15-11-18(12-16(2)29-15)24-20(14-23(27)28)19-13-17(8-9-21(19)30-24)25(32)22-7-6-10-31(22)26(3,4)5/h8-9,11-13,22-23,30H,6-7,10,14H2,1-5H3.
What are the key properties of (1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone?
(1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone has a molecular weight of 439.55 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrrolidin-2-yl)-[3-(2,2-difluoroethyl)-2-(2,6-dimethyl-4-pyridinyl)-1H-indol-5-yl]methanone is sourced from PubChem (CID 175046726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).