N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide

C29H31F2N5O3 — CID 166127796

IUPACN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide
SMILESCC1CC(C#N)N(C(=O)CN(CCCCCc2ccc(NC=O)cc2)C(=O)c2cc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C29H31F2N5O3/c1-19-11-23(15-32)36(16-19)28(38)17-35(10-4-2-3-5-20-6-8-22(9-7-20)33-18-37)29(39)27-14-24-25(31)12-21(30)13-26(24)34-27/h6-9,12-14,18-19,23,34H,2-5,10-11,16-17H2,1H3,(H,33,37)
InChIKeyUIGOUJXPFZOHPV-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.63
Rot. Bonds11

About N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide

N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide (PubChem CID 166127796) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide
PubChem CID166127796
Molecular FormulaC29H31F2N5O3
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC NameN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide
SMILESCC1CC(C#N)N(C(=O)CN(CCCCCc2ccc(NC=O)cc2)C(=O)c2cc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C29H31F2N5O3/c1-19-11-23(15-32)36(16-19)28(38)17-35(10-4-2-3-5-20-6-8-22(9-7-20)33-18-37)29(39)27-14-24-25(31)12-21(30)13-26(24)34-27/h6-9,12-14,18-19,23,34H,2-5,10-11,16-17H2,1H3,(H,33,37)
InChIKeyUIGOUJXPFZOHPV-UHFFFAOYSA-N
XLogP4.63
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide (CID 166127796) is N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide is CC1CC(C#N)N(C(=O)CN(CCCCCc2ccc(NC=O)cc2)C(=O)c2cc3c(F)cc(F)cc3[nH]2)C1.
What is the InChIKey of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide?
The InChIKey is UIGOUJXPFZOHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-19-11-23(15-32)36(16-19)28(38)17-35(10-4-2-3-5-20-6-8-22(9-7-20)33-18-37)29(39)27-14-24-25(31)12-21(30)13-26(24)34-27/h6-9,12-14,18-19,23,34H,2-5,10-11,16-17H2,1H3,(H,33,37).
What are the key properties of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide?
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-4,6-difluoro-N-[5-(4-formamidophenyl)pentyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166127796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).