(4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone

C33H35FN4O2 — CID 77421327

IUPAC(4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone
SMILESCc1ccc2cc(C(=O)N3C(CCN4CCC(C(=O)c5ccc(F)cc5)CC4)CCC3c3cccnc3)[nH]c2c1
InChIInChI=1S/C33H35FN4O2/c1-22-4-5-25-20-30(36-29(25)19-22)33(40)38-28(10-11-31(38)26-3-2-15-35-21-26)14-18-37-16-12-24(13-17-37)32(39)23-6-8-27(34)9-7-23/h2-9,15,19-21,24,28,31,36H,10-14,16-18H2,1H3
InChIKeyIFGDPQBEUCWCSM-UHFFFAOYSA-N
MW538.67 g/mol
LogP6.34
Rot. Bonds7

About (4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone

(4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone (PubChem CID 77421327) has the molecular formula C33H35FN4O2 and a molecular weight of 538.67 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone
PubChem CID77421327
Molecular FormulaC33H35FN4O2
Molecular Weight538.67 g/mol
Exact Mass538.27
IUPAC Name(4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone
SMILESCc1ccc2cc(C(=O)N3C(CCN4CCC(C(=O)c5ccc(F)cc5)CC4)CCC3c3cccnc3)[nH]c2c1
InChIInChI=1S/C33H35FN4O2/c1-22-4-5-25-20-30(36-29(25)19-22)33(40)38-28(10-11-31(38)26-3-2-15-35-21-26)14-18-37-16-12-24(13-17-37)32(39)23-6-8-27(34)9-7-23/h2-9,15,19-21,24,28,31,36H,10-14,16-18H2,1H3
InChIKeyIFGDPQBEUCWCSM-UHFFFAOYSA-N
XLogP6.34
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone (CID 77421327) is (4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone is Cc1ccc2cc(C(=O)N3C(CCN4CCC(C(=O)c5ccc(F)cc5)CC4)CCC3c3cccnc3)[nH]c2c1.
What is the InChIKey of (4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
The InChIKey is IFGDPQBEUCWCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O2/c1-22-4-5-25-20-30(36-29(25)19-22)33(40)38-28(10-11-31(38)26-3-2-15-35-21-26)14-18-37-16-12-24(13-17-37)32(39)23-6-8-27(34)9-7-23/h2-9,15,19-21,24,28,31,36H,10-14,16-18H2,1H3.
What are the key properties of (4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone?
(4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone has a molecular weight of 538.67 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[2-[1-(6-methyl-1H-indole-2-carbonyl)-5-pyridin-3-ylpyrrolidin-2-yl]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 77421327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).