N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide

C35H37N5O — CID 137050052

IUPACN-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide
SMILES[H]/N=C(\c1cc(-c2cc(CC)cc(NC(=O)CCCC)c2)ccc1N)c1[nH]c2cccc(-c3ccccn3)c2c1CC
InChIInChI=1S/C35H37N5O/c1-4-7-14-32(41)39-25-19-22(5-2)18-24(20-25)23-15-16-29(36)28(21-23)34(37)35-26(6-3)33-27(11-10-13-31(33)40-35)30-12-8-9-17-38-30/h8-13,15-21,37,40H,4-7,14,36H2,1-3H3,(H,39,41)/b37-34+
InChIKeyOQHIQTYSDFRHRP-NFSLGCCLSA-N
MW543.72 g/mol
LogP8.15
Rot. Bonds10

About N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide

N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide (PubChem CID 137050052) has the molecular formula C35H37N5O and a molecular weight of 543.72 g/mol. Its IUPAC name is N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide
PubChem CID137050052
Molecular FormulaC35H37N5O
Molecular Weight543.72 g/mol
Exact Mass543.30
IUPAC NameN-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide
SMILES[H]/N=C(\c1cc(-c2cc(CC)cc(NC(=O)CCCC)c2)ccc1N)c1[nH]c2cccc(-c3ccccn3)c2c1CC
InChIInChI=1S/C35H37N5O/c1-4-7-14-32(41)39-25-19-22(5-2)18-24(20-25)23-15-16-29(36)28(21-23)34(37)35-26(6-3)33-27(11-10-13-31(33)40-35)30-12-8-9-17-38-30/h8-13,15-21,37,40H,4-7,14,36H2,1-3H3,(H,39,41)/b37-34+
InChIKeyOQHIQTYSDFRHRP-NFSLGCCLSA-N
XLogP8.15
TPSA107.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-amino-3-(4-pyridin-2-yl-1H-benzimidazole-2-carboximidoyl)phenyl]-5-ethylphenyl]butanamide
CID 137037803
N-[3-ethyl-5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]butanamide
CID 137059210
N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]pentanamide
CID 136509120
N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]octanamide
CID 177491389
N-[3-ethyl-5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]phenyl]butanamide
CID 137117821
N-(3-ethylphenyl)decanamide
CID 4053743
N-[5-[3-(4-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 137112604
N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide
CID 7532742
N-[3-(1H-indol-2-yl)phenyl]pentanamide
CID 46374998
N-[5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 137103064
ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
CID 18832773
ethyl 4-bromo-5-chloro-3-pyridin-2-yl-1H-indole-2-carboxylate
CID 12852038

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide?
The IUPAC name of N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide (CID 137050052) is N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide.
What is the SMILES notation for N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide?
The canonical SMILES for N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide is [H]/N=C(\c1cc(-c2cc(CC)cc(NC(=O)CCCC)c2)ccc1N)c1[nH]c2cccc(-c3ccccn3)c2c1CC.
What is the InChIKey of N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide?
The InChIKey is OQHIQTYSDFRHRP-NFSLGCCLSA-N. The full InChI is InChI=1S/C35H37N5O/c1-4-7-14-32(41)39-25-19-22(5-2)18-24(20-25)23-15-16-29(36)28(21-23)34(37)35-26(6-3)33-27(11-10-13-31(33)40-35)30-12-8-9-17-38-30/h8-13,15-21,37,40H,4-7,14,36H2,1-3H3,(H,39,41)/b37-34+.
What are the key properties of N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide?
N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide has a molecular weight of 543.72 g/mol, XLogP of 8.15, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-(3-ethyl-4-pyridin-2-yl-1H-indole-2-carboximidoyl)phenyl]-5-ethylphenyl]pentanamide is sourced from PubChem (CID 137050052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).