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

C30H32F2N2O2 — CID 58104108

IUPAC1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCCCCOc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C30H32F2N2O2/c1-4-5-16-36-23-11-12-24-27(18-23)34(19-22-8-6-7-15-33-22)30(20(2)3)29(24)28(35)14-10-21-9-13-25(31)26(32)17-21/h6-9,11-13,15,17-18,20H,4-5,10,14,16,19H2,1-3H3
InChIKeyNMGGJSIAEFDAGT-UHFFFAOYSA-N
MW490.59 g/mol
LogP7.48
Rot. Bonds11

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

1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 58104108) has the molecular formula C30H32F2N2O2 and a molecular weight of 490.59 g/mol. Its IUPAC name is 1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
PubChem CID58104108
Molecular FormulaC30H32F2N2O2
Molecular Weight490.59 g/mol
Exact Mass490.24
IUPAC Name1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCCCCOc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIInChI=1S/C30H32F2N2O2/c1-4-5-16-36-23-11-12-24-27(18-23)34(19-22-8-6-7-15-33-22)30(20(2)3)29(24)28(35)14-10-21-9-13-25(31)26(32)17-21/h6-9,11-13,15,17-18,20H,4-5,10,14,16,19H2,1-3H3
InChIKeyNMGGJSIAEFDAGT-UHFFFAOYSA-N
XLogP7.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (CID 58104108) is 1-[6-butoxy-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-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is CCCCOc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1.
What is the InChIKey of 1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is NMGGJSIAEFDAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O2/c1-4-5-16-36-23-11-12-24-27(18-23)34(19-22-8-6-7-15-33-22)30(20(2)3)29(24)28(35)14-10-21-9-13-25(31)26(32)17-21/h6-9,11-13,15,17-18,20H,4-5,10,14,16,19H2,1-3H3.
What are the key properties of 1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 490.59 g/mol, XLogP of 7.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-butoxy-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58104108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).