N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide

C27H27F3N4O2 — CID 122660770

IUPACN-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
SMILESCNC(=O)CCCCNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIInChI=1S/C27H27F3N4O2/c1-31-25(35)7-2-3-10-33-27(36)20-5-4-6-23-19(20)9-12-34(23)24-16-17(8-11-32-24)13-18-14-21(28)26(30)22(29)15-18/h4-6,8,11,14-16H,2-3,7,9-10,12-13H2,1H3,(H,31,35)(H,33,36)
InChIKeyJSCFDNNOFXJBCK-UHFFFAOYSA-N
MW496.53 g/mol
LogP4.43
Rot. Bonds9

About N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide

N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (PubChem CID 122660770) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
PubChem CID122660770
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC NameN-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
SMILESCNC(=O)CCCCNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIInChI=1S/C27H27F3N4O2/c1-31-25(35)7-2-3-10-33-27(36)20-5-4-6-23-19(20)9-12-34(23)24-16-17(8-11-32-24)13-18-14-21(28)26(30)22(29)15-18/h4-6,8,11,14-16H,2-3,7,9-10,12-13H2,1H3,(H,31,35)(H,33,36)
InChIKeyJSCFDNNOFXJBCK-UHFFFAOYSA-N
XLogP4.43
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
The IUPAC name of N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide (CID 122660770) is N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is CNC(=O)CCCCNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1.
What is the InChIKey of N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
The InChIKey is JSCFDNNOFXJBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-31-25(35)7-2-3-10-33-27(36)20-5-4-6-23-19(20)9-12-34(23)24-16-17(8-11-32-24)13-18-14-21(28)26(30)22(29)15-18/h4-6,8,11,14-16H,2-3,7,9-10,12-13H2,1H3,(H,31,35)(H,33,36).
What are the key properties of N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide?
N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methylamino)-5-oxopentyl]-1-[4-[(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 122660770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).