[1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide

C27H30BrF2N3O2 — CID 67419209

IUPAC[1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide
SMILESBr.O=C(c1ccc(F)cc1)C1CCN(CC[C@@H]2CCCN2C(=O)c2[nH]c3ccccc3c2F)CC1
InChIInChI=1S/C27H29F2N3O2.BrH/c28-20-9-7-18(8-10-20)26(33)19-11-15-31(16-12-19)17-13-21-4-3-14-32(21)27(34)25-24(29)22-5-1-2-6-23(22)30-25;/h1-2,5-10,19,21,30H,3-4,11-17H2;1H/t21-;/m0./s1
InChIKeyZGOFEVIWBVGDOK-BOXHHOBZSA-N
MW546.46 g/mol
LogP5.61
Rot. Bonds6

About [1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide

[1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide (PubChem CID 67419209) has the molecular formula C27H30BrF2N3O2 and a molecular weight of 546.46 g/mol. Its IUPAC name is [1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide.

Molecular Properties

Compound Name[1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide
PubChem CID67419209
Molecular FormulaC27H30BrF2N3O2
Molecular Weight546.46 g/mol
Exact Mass545.15
IUPAC Name[1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide
SMILESBr.O=C(c1ccc(F)cc1)C1CCN(CC[C@@H]2CCCN2C(=O)c2[nH]c3ccccc3c2F)CC1
InChIInChI=1S/C27H29F2N3O2.BrH/c28-20-9-7-18(8-10-20)26(33)19-11-15-31(16-12-19)17-13-21-4-3-14-32(21)27(34)25-24(29)22-5-1-2-6-23(22)30-25;/h1-2,5-10,19,21,30H,3-4,11-17H2;1H/t21-;/m0./s1
InChIKeyZGOFEVIWBVGDOK-BOXHHOBZSA-N
XLogP5.61
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide with MolForge

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Related Compounds

2-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-quinolin-4-one
CID 95197135
2-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-quinolin-4-one
CID 95197136
(4-fluorophenyl)-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]methanone;hydrochloride
CID 13180278
1-[2-[1-(3-chloro-1H-indole-2-carbonyl)piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 72840028
phenyl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348343
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
phenyl-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984889
phenyl-[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776058
(4-fluorophenyl)-(2-propylpyrrolidin-1-yl)methanone
CID 142034272
(3-chloro-1H-indol-2-yl)-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 72886711
2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]phthalazin-1-one;hydrochloride
CID 22150162
(4-fluorophenyl)-[1-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methanone
CID 57279931

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide?
The IUPAC name of [1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide (CID 67419209) is [1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide.
What is the SMILES notation for [1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide?
The canonical SMILES for [1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide is Br.O=C(c1ccc(F)cc1)C1CCN(CC[C@@H]2CCCN2C(=O)c2[nH]c3ccccc3c2F)CC1.
What is the InChIKey of [1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide?
The InChIKey is ZGOFEVIWBVGDOK-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H29F2N3O2.BrH/c28-20-9-7-18(8-10-20)26(33)19-11-15-31(16-12-19)17-13-21-4-3-14-32(21)27(34)25-24(29)22-5-1-2-6-23(22)30-25;/h1-2,5-10,19,21,30H,3-4,11-17H2;1H/t21-;/m0./s1.
What are the key properties of [1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide?
[1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide has a molecular weight of 546.46 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide is sourced from PubChem (CID 67419209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).