N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide

C29H31F3N4O — CID 164629075

IUPACN-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C29H31F3N4O/c30-29(31,32)23-7-3-6-21(19-23)18-22-10-13-33-27(20-22)36-17-11-24-25(8-4-9-26(24)36)28(37)34-12-5-16-35-14-1-2-15-35/h3-4,6-10,13,19-20H,1-2,5,11-12,14-18H2,(H,34,37)
InChIKeyQXQPBOWAKDEJBR-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.60
Rot. Bonds8

About N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide

N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (PubChem CID 164629075) has the molecular formula C29H31F3N4O and a molecular weight of 508.59 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
PubChem CID164629075
Molecular FormulaC29H31F3N4O
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC NameN-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C29H31F3N4O/c30-29(31,32)23-7-3-6-21(19-23)18-22-10-13-33-27(20-22)36-17-11-24-25(8-4-9-26(24)36)28(37)34-12-5-16-35-14-1-2-15-35/h3-4,6-10,13,19-20H,1-2,5,11-12,14-18H2,(H,34,37)
InChIKeyQXQPBOWAKDEJBR-UHFFFAOYSA-N
XLogP5.60
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
The IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (CID 164629075) is N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is O=C(NCCCN1CCCC1)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
The InChIKey is QXQPBOWAKDEJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O/c30-29(31,32)23-7-3-6-21(19-23)18-22-10-13-33-27(20-22)36-17-11-24-25(8-4-9-26(24)36)28(37)34-12-5-16-35-14-1-2-15-35/h3-4,6-10,13,19-20H,1-2,5,11-12,14-18H2,(H,34,37).
What are the key properties of N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ylpropyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 164629075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).