1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

C28H35FN4O — CID 50807560

IUPAC1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCN1CCCC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1
InChIInChI=1S/C28H35FN4O/c29-25-8-5-6-22(18-25)20-33-26(19-24-7-1-2-9-27(24)33)21-32-15-10-23(11-16-32)28(34)30-12-17-31-13-3-4-14-31/h1-2,5-9,18-19,23H,3-4,10-17,20-21H2,(H,30,34)
InChIKeyLEZWRYMABSAFDW-UHFFFAOYSA-N
MW462.61 g/mol
LogP4.25
Rot. Bonds8

About 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (PubChem CID 50807560) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
PubChem CID50807560
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC Name1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCN1CCCC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1
InChIInChI=1S/C28H35FN4O/c29-25-8-5-6-22(18-25)20-33-26(19-24-7-1-2-9-27(24)33)21-32-15-10-23(11-16-32)28(34)30-12-17-31-13-3-4-14-31/h1-2,5-9,18-19,23H,3-4,10-17,20-21H2,(H,30,34)
InChIKeyLEZWRYMABSAFDW-UHFFFAOYSA-N
XLogP4.25
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (CID 50807560) is 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is O=C(NCCN1CCCC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is LEZWRYMABSAFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O/c29-25-8-5-6-22(18-25)20-33-26(19-24-7-1-2-9-27(24)33)21-32-15-10-23(11-16-32)28(34)30-12-17-31-13-3-4-14-31/h1-2,5-9,18-19,23H,3-4,10-17,20-21H2,(H,30,34).
What are the key properties of 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 462.61 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-fluorophenyl)methyl]indol-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 50807560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).