1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide

C31H31F2N3O2 — CID 25060262

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C(=O)N3CCCC3)cc2n1Cc1ccccc1
InChIInChI=1S/C31H31F2N3O2/c1-20(2)29-28(30(37)34-18-22-10-13-25(32)26(33)16-22)24-12-11-23(31(38)35-14-6-7-15-35)17-27(24)36(29)19-21-8-4-3-5-9-21/h3-5,8-13,16-17,20H,6-7,14-15,18-19H2,1-2H3,(H,34,37)
InChIKeyGRJKBYSGBOXXQH-UHFFFAOYSA-N
MW515.60 g/mol
LogP6.26
Rot. Bonds7

About 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide

1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide (PubChem CID 25060262) has the molecular formula C31H31F2N3O2 and a molecular weight of 515.60 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide
PubChem CID25060262
Molecular FormulaC31H31F2N3O2
Molecular Weight515.60 g/mol
Exact Mass515.24
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C(=O)N3CCCC3)cc2n1Cc1ccccc1
InChIInChI=1S/C31H31F2N3O2/c1-20(2)29-28(30(37)34-18-22-10-13-25(32)26(33)16-22)24-12-11-23(31(38)35-14-6-7-15-35)17-27(24)36(29)19-21-8-4-3-5-9-21/h3-5,8-13,16-17,20H,6-7,14-15,18-19H2,1-2H3,(H,34,37)
InChIKeyGRJKBYSGBOXXQH-UHFFFAOYSA-N
XLogP6.26
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide (CID 25060262) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C(=O)N3CCCC3)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide?
The InChIKey is GRJKBYSGBOXXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O2/c1-20(2)29-28(30(37)34-18-22-10-13-25(32)26(33)16-22)24-12-11-23(31(38)35-14-6-7-15-35)17-27(24)36(29)19-21-8-4-3-5-9-21/h3-5,8-13,16-17,20H,6-7,14-15,18-19H2,1-2H3,(H,34,37).
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide is sourced from PubChem (CID 25060262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).