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

C29H30F2N2O2 — CID 58104157

IUPAC3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
SMILESCCCOc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C29H30F2N2O2/c1-4-15-35-22-10-11-23-26(17-22)33(18-21-7-5-6-14-32-21)29(19(2)3)28(23)27(34)13-9-20-8-12-24(30)25(31)16-20/h5-8,10-12,14,16-17,19H,4,9,13,15,18H2,1-3H3
InChIKeyUZWHOTRVUDYOQJ-UHFFFAOYSA-N
MW476.57 g/mol
LogP7.09
Rot. Bonds10

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

3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one (PubChem CID 58104157) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
PubChem CID58104157
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
SMILESCCCOc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C29H30F2N2O2/c1-4-15-35-22-10-11-23-26(17-22)33(18-21-7-5-6-14-32-21)29(19(2)3)28(23)27(34)13-9-20-8-12-24(30)25(31)16-20/h5-8,10-12,14,16-17,19H,4,9,13,15,18H2,1-3H3
InChIKeyUZWHOTRVUDYOQJ-UHFFFAOYSA-N
XLogP7.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 57.09
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
AM-630
CID 4302963
Jwh 302
CID 11493740
Jwh 250
CID 44397540
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
Jwh-166
CID 11372171
4-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11517940

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one (CID 58104157) is 3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one is CCCOc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?
The InChIKey is UZWHOTRVUDYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c1-4-15-35-22-10-11-23-26(17-22)33(18-21-7-5-6-14-32-21)29(19(2)3)28(23)27(34)13-9-20-8-12-24(30)25(31)16-20/h5-8,10-12,14,16-17,19H,4,9,13,15,18H2,1-3H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?
3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one has a molecular weight of 476.57 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[2-propan-2-yl-6-propoxy-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one is sourced from PubChem (CID 58104157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).