[3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone

C32H40FN3O2 — CID 22624468

IUPAC[3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone
SMILESCOCCCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(C4CC4)C3)c21
InChIInChI=1S/C32H40FN3O2/c1-38-19-3-15-35-18-14-26-4-2-5-29(31(26)35)32(37)36-21-27(30(22-36)25-6-7-25)20-34-16-12-24(13-17-34)23-8-10-28(33)11-9-23/h2,4-5,8-11,14,18,24-25,27,30H,3,6-7,12-13,15-17,19-22H2,1H3
InChIKeyNTRSMPKFUJFXIU-UHFFFAOYSA-N
MW517.69 g/mol
LogP5.79
Rot. Bonds9

About [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone

[3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone (PubChem CID 22624468) has the molecular formula C32H40FN3O2 and a molecular weight of 517.69 g/mol. Its IUPAC name is [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone.

Molecular Properties

Compound Name[3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone
PubChem CID22624468
Molecular FormulaC32H40FN3O2
Molecular Weight517.69 g/mol
Exact Mass517.31
IUPAC Name[3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone
SMILESCOCCCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(C4CC4)C3)c21
InChIInChI=1S/C32H40FN3O2/c1-38-19-3-15-35-18-14-26-4-2-5-29(31(26)35)32(37)36-21-27(30(22-36)25-6-7-25)20-34-16-12-24(13-17-34)23-8-10-28(33)11-9-23/h2,4-5,8-11,14,18,24-25,27,30H,3,6-7,12-13,15-17,19-22H2,1H3
InChIKeyNTRSMPKFUJFXIU-UHFFFAOYSA-N
XLogP5.79
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 55.79
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

5-Fluoro CUMYL-PICA
CID 117650397
Fub-144
CID 118796439
1-[(3-Fluorophenyl)methyl]-1H-indole-3-carboxaldehyde
CID 716281
2-(2-fluorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397516
5-fluoro-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 24768489
1-(oxan-4-ylmethyl)-5-phenyl-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 24768509
2-(3-fluorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397383
2-(4-fluorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397491
(3R,4S)-N-[(1-benzyl-4-fluoroindol-3-yl)methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 44479308
(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 44479309
(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 56670429
1-(3-methylbenzyl)-1H-indole-3-carbaldehyde
CID 775600

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?
The IUPAC name of [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone (CID 22624468) is [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone.
What is the SMILES notation for [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?
The canonical SMILES for [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone is COCCCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(C4CC4)C3)c21.
What is the InChIKey of [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?
The InChIKey is NTRSMPKFUJFXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O2/c1-38-19-3-15-35-18-14-26-4-2-5-29(31(26)35)32(37)36-21-27(30(22-36)25-6-7-25)20-34-16-12-24(13-17-34)23-8-10-28(33)11-9-23/h2,4-5,8-11,14,18,24-25,27,30H,3,6-7,12-13,15-17,19-22H2,1H3.
What are the key properties of [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?
[3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone has a molecular weight of 517.69 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone is sourced from PubChem (CID 22624468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).