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

C32H34F2N2O — CID 58104039

IUPAC1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(CN3CCCC3)cc2n1Cc1ccccc1
InChIInChI=1S/C32H34F2N2O/c1-22(2)32-31(30(37)15-12-23-11-14-27(33)28(34)18-23)26-13-10-25(20-35-16-6-7-17-35)19-29(26)36(32)21-24-8-4-3-5-9-24/h3-5,8-11,13-14,18-19,22H,6-7,12,15-17,20-21H2,1-2H3
InChIKeyYBRHSJQKSWNKFA-UHFFFAOYSA-N
MW500.63 g/mol
LogP7.50
Rot. Bonds9

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

1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 58104039) has the molecular formula C32H34F2N2O and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
PubChem CID58104039
Molecular FormulaC32H34F2N2O
Molecular Weight500.63 g/mol
Exact Mass500.26
IUPAC Name1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(CN3CCCC3)cc2n1Cc1ccccc1
InChIInChI=1S/C32H34F2N2O/c1-22(2)32-31(30(37)15-12-23-11-14-27(33)28(34)18-23)26-13-10-25(20-35-16-6-7-17-35)19-29(26)36(32)21-24-8-4-3-5-9-24/h3-5,8-11,13-14,18-19,22H,6-7,12,15-17,20-21H2,1-2H3
InChIKeyYBRHSJQKSWNKFA-UHFFFAOYSA-N
XLogP7.50
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 57.50
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-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (CID 58104039) is 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(CN3CCCC3)cc2n1Cc1ccccc1.
What is the InChIKey of 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is YBRHSJQKSWNKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N2O/c1-22(2)32-31(30(37)15-12-23-11-14-27(33)28(34)18-23)26-13-10-25(20-35-16-6-7-17-35)19-29(26)36(32)21-24-8-4-3-5-9-24/h3-5,8-11,13-14,18-19,22H,6-7,12,15-17,20-21H2,1-2H3.
What are the key properties of 1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
1-[1-benzyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 500.63 g/mol, XLogP of 7.50, 9 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-(pyrrolidin-1-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58104039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).