(3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone

C56H61F3N4O4 — CID 161133372

IUPAC(3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone
SMILESCCCc1ccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)C2)cc1.COc1ccc(C(=O)N2CCC(c3cn(CCC(C)C)c4ccccc34)C2)cc1OC
InChIInChI=1S/C30H29F3N2O.C26H32N2O3/c1-2-5-21-8-12-23(13-9-21)29(36)34-17-16-24(19-34)27-20-35(28-7-4-3-6-26(27)28)18-22-10-14-25(15-11-22)30(31,32)33;1-18(2)11-13-27-17-22(21-7-5-6-8-23(21)27)20-12-14-28(16-20)26(29)19-9-10-24(30-3)25(15-19)31-4/h3-4,6-15,20,24H,2,5,16-19H2,1H3;5-10,15,17-18,20H,11-14,16H2,1-4H3
InChIKeyUMMGYKXMPSMUBQ-UHFFFAOYSA-N
MW911.12 g/mol
LogP12.62
Rot. Bonds13

About (3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone

(3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 161133372) has the molecular formula C56H61F3N4O4 and a molecular weight of 911.12 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID161133372
Molecular FormulaC56H61F3N4O4
Molecular Weight911.12 g/mol
Exact Mass910.46
IUPAC Name(3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone
SMILESCCCc1ccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)C2)cc1.COc1ccc(C(=O)N2CCC(c3cn(CCC(C)C)c4ccccc34)C2)cc1OC
InChIInChI=1S/C30H29F3N2O.C26H32N2O3/c1-2-5-21-8-12-23(13-9-21)29(36)34-17-16-24(19-34)27-20-35(28-7-4-3-6-26(27)28)18-22-10-14-25(15-11-22)30(31,32)33;1-18(2)11-13-27-17-22(21-7-5-6-8-23(21)27)20-12-14-28(16-20)26(29)19-9-10-24(30-3)25(15-19)31-4/h3-4,6-15,20,24H,2,5,16-19H2,1H3;5-10,15,17-18,20H,11-14,16H2,1-4H3
InChIKeyUMMGYKXMPSMUBQ-UHFFFAOYSA-N
XLogP12.62
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.12
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[(1Z)-1-(1-Ethyl-1H-indol-3-YL)-3-(4-methylpiperazin-1-YL)-3-oxoprop-1-EN-2-YL]-3,4-dimethoxybenzamide
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(3,4-Dimethoxyphenyl)-(5-methoxyindol-1-yl)methanone
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N-[(Z)-1-(2-Diethylamino-ethylcarbamoyl)-2-(1-methyl-1H-indol-3-yl)-vinyl]-3,4-dimethoxy-benzamide
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2-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 118720496
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CID 70686768
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]selanylphenyl]methanone
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(3,4-Dimethoxyphenyl)-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
CID 46089897
3-{1-[4-(Heptyloxy)benzoyl]piperidin-4-YL}-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indole
CID 46089898
3-[1-(2H-1,3-Benzodioxole-5-carbonyl)piperidin-4-YL]-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indole
CID 46089951
3-[1-(2H-1,3-Benzodioxole-5-carbonyl)piperidin-4-YL]-1-[(3-fluorophenyl)methyl]-1H-indole
CID 46089959
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 46122422

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone (CID 161133372) is (3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone is CCCc1ccc(C(=O)N2CCC(c3cn(Cc4ccc(C(F)(F)F)cc4)c4ccccc34)C2)cc1.COc1ccc(C(=O)N2CCC(c3cn(CCC(C)C)c4ccccc34)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is UMMGYKXMPSMUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O.C26H32N2O3/c1-2-5-21-8-12-23(13-9-21)29(36)34-17-16-24(19-34)27-20-35(28-7-4-3-6-26(27)28)18-22-10-14-25(15-11-22)30(31,32)33;1-18(2)11-13-27-17-22(21-7-5-6-8-23(21)27)20-12-14-28(16-20)26(29)19-9-10-24(30-3)25(15-19)31-4/h3-4,6-15,20,24H,2,5,16-19H2,1H3;5-10,15,17-18,20H,11-14,16H2,1-4H3.
What are the key properties of (3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 911.12 g/mol, XLogP of 12.62, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[3-[1-(3-methylbutyl)indol-3-yl]pyrrolidin-1-yl]methanone;(4-propylphenyl)-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 161133372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).