[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone

C27H28ClF3N6O2 — CID 168947251

IUPAC[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCn1c(CCCCOCc2cccc(Cl)c2)c(C(=O)N2CC[C@H](c3nn[nH]n3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C27H28ClF3N6O2/c1-36-22-9-8-19(27(29,30)31)14-21(22)24(26(38)37-11-10-18(15-37)25-32-34-35-33-25)23(36)7-2-3-12-39-16-17-5-4-6-20(28)13-17/h4-6,8-9,13-14,18H,2-3,7,10-12,15-16H2,1H3,(H,32,33,34,35)/t18-/m0/s1
InChIKeyWDUPQEVCTDKMGP-SFHVURJKSA-N
MW561.01 g/mol
LogP5.53
Rot. Bonds9

About [2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone

[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 168947251) has the molecular formula C27H28ClF3N6O2 and a molecular weight of 561.01 g/mol. Its IUPAC name is [2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID168947251
Molecular FormulaC27H28ClF3N6O2
Molecular Weight561.01 g/mol
Exact Mass560.19
IUPAC Name[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCn1c(CCCCOCc2cccc(Cl)c2)c(C(=O)N2CC[C@H](c3nn[nH]n3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C27H28ClF3N6O2/c1-36-22-9-8-19(27(29,30)31)14-21(22)24(26(38)37-11-10-18(15-37)25-32-34-35-33-25)23(36)7-2-3-12-39-16-17-5-4-6-20(28)13-17/h4-6,8-9,13-14,18H,2-3,7,10-12,15-16H2,1H3,(H,32,33,34,35)/t18-/m0/s1
InChIKeyWDUPQEVCTDKMGP-SFHVURJKSA-N
XLogP5.53
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.01
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid
CID 168947133
(3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 168947299
(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane
CID 168947255
[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
CID 154847972
2-fluoro-2-methyl-1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 167851854
(3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide
CID 168947517
(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 95831685
1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 154843219
ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate
CID 168947372
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 3252029
[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 127249503
[1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 168947421

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone (CID 168947251) is [2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone is Cn1c(CCCCOCc2cccc(Cl)c2)c(C(=O)N2CC[C@H](c3nn[nH]n3)C2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of [2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is WDUPQEVCTDKMGP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28ClF3N6O2/c1-36-22-9-8-19(27(29,30)31)14-21(22)24(26(38)37-11-10-18(15-37)25-32-34-35-33-25)23(36)7-2-3-12-39-16-17-5-4-6-20(28)13-17/h4-6,8-9,13-14,18H,2-3,7,10-12,15-16H2,1H3,(H,32,33,34,35)/t18-/m0/s1.
What are the key properties of [2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 561.01 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 168947251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).