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

C31H32F2N2O2 — CID 58104075

IUPAC1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1ccccn1
InChIInChI=1S/C31H32F2N2O2/c1-20(2)31-30(29(36)15-11-21-10-14-26(32)27(33)17-21)25-13-12-24(37-23-8-3-4-9-23)18-28(25)35(31)19-22-7-5-6-16-34-22/h5-7,10,12-14,16-18,20,23H,3-4,8-9,11,15,19H2,1-2H3
InChIKeyNYTIGIRDTBOIRG-UHFFFAOYSA-N
MW502.61 g/mol
LogP7.62
Rot. Bonds9

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

1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 58104075) has the molecular formula C31H32F2N2O2 and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
PubChem CID58104075
Molecular FormulaC31H32F2N2O2
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Name1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1ccccn1
InChIInChI=1S/C31H32F2N2O2/c1-20(2)31-30(29(36)15-11-21-10-14-26(32)27(33)17-21)25-13-12-24(37-23-8-3-4-9-23)18-28(25)35(31)19-22-7-5-6-16-34-22/h5-7,10,12-14,16-18,20,23H,3-4,8-9,11,15,19H2,1-2H3
InChIKeyNYTIGIRDTBOIRG-UHFFFAOYSA-N
XLogP7.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
Pravadoline
CID 56463
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
SR-18
CID 53394099
6-Methoxy-1-methyl-1H-indole-3-carbaldehyde
CID 1382010
6-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11508949
6-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11669478
4-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11517940
4-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11595817
5-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11597475
4-{2-[6-(benzyloxy)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl]ethyl}morpholine
CID 11676975
4-(2-{6-methoxy-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl}ethyl)morpholine
CID 11689539

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (CID 58104075) is 1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc2n1Cc1ccccn1.
What is the InChIKey of 1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is NYTIGIRDTBOIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O2/c1-20(2)31-30(29(36)15-11-21-10-14-26(32)27(33)17-21)25-13-12-24(37-23-8-3-4-9-23)18-28(25)35(31)19-22-7-5-6-16-34-22/h5-7,10,12-14,16-18,20,23H,3-4,8-9,11,15,19H2,1-2H3.
What are the key properties of 1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 502.61 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclopentyloxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58104075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).