1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one

C32H32F2N2O2 — CID 58104065

IUPAC1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(C(=O)N3CCCC3)cc2n1Cc1ccccc1
InChIInChI=1S/C32H32F2N2O2/c1-21(2)31-30(29(37)15-11-22-10-14-26(33)27(34)18-22)25-13-12-24(32(38)35-16-6-7-17-35)19-28(25)36(31)20-23-8-4-3-5-9-23/h3-5,8-10,12-14,18-19,21H,6-7,11,15-17,20H2,1-2H3
InChIKeySUFJNSTYADJIAH-UHFFFAOYSA-N
MW514.62 g/mol
LogP7.14
Rot. Bonds8

About 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one

1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 58104065) has the molecular formula C32H32F2N2O2 and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
PubChem CID58104065
Molecular FormulaC32H32F2N2O2
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Name1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(C(=O)N3CCCC3)cc2n1Cc1ccccc1
InChIInChI=1S/C32H32F2N2O2/c1-21(2)31-30(29(37)15-11-22-10-14-26(33)27(34)18-22)25-13-12-24(32(38)35-16-6-7-17-35)19-28(25)36(31)20-23-8-4-3-5-9-23/h3-5,8-10,12-14,18-19,21H,6-7,11,15-17,20H2,1-2H3
InChIKeySUFJNSTYADJIAH-UHFFFAOYSA-N
XLogP7.14
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (CID 58104065) is 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(C(=O)N3CCCC3)cc2n1Cc1ccccc1.
What is the InChIKey of 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is SUFJNSTYADJIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N2O2/c1-21(2)31-30(29(37)15-11-22-10-14-26(33)27(34)18-22)25-13-12-24(32(38)35-16-6-7-17-35)19-28(25)36(31)20-23-8-4-3-5-9-23/h3-5,8-10,12-14,18-19,21H,6-7,11,15-17,20H2,1-2H3.
What are the key properties of 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 514.62 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58104065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).