2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide

C35H33BrN4O2 — CID 175028284

IUPAC2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide
SMILESO=C(Cc1ccccc1Br)Nc1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C35H33BrN4O2/c36-30-12-6-5-11-26(30)21-32(41)37-28-17-18-31-29(22-28)33(35(42)39-31)34(25-9-3-1-4-10-25)38-27-15-13-24(14-16-27)23-40-19-7-2-8-20-40/h1,3-6,9-18,22,39,42H,2,7-8,19-21,23H2,(H,37,41)/b38-34+
InChIKeyYONDPICGLXBSNW-XCWGLRIOSA-N
MW621.58 g/mol
LogP7.97
Rot. Bonds8

About 2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide

2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide (PubChem CID 175028284) has the molecular formula C35H33BrN4O2 and a molecular weight of 621.58 g/mol. Its IUPAC name is 2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide.

Molecular Properties

Compound Name2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide
PubChem CID175028284
Molecular FormulaC35H33BrN4O2
Molecular Weight621.58 g/mol
Exact Mass620.18
IUPAC Name2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide
SMILESO=C(Cc1ccccc1Br)Nc1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C35H33BrN4O2/c36-30-12-6-5-11-26(30)21-32(41)37-28-17-18-31-29(22-28)33(35(42)39-31)34(25-9-3-1-4-10-25)38-27-15-13-24(14-16-27)23-40-19-7-2-8-20-40/h1,3-6,9-18,22,39,42H,2,7-8,19-21,23H2,(H,37,41)/b38-34+
InChIKeyYONDPICGLXBSNW-XCWGLRIOSA-N
XLogP7.97
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]-2-pyridin-2-ylacetamide
CID 150568972
N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]cyclopropanesulfonamide
CID 135530615
5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135622147
N-[2-hydroxy-3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-5-yl]methanesulfonamide
CID 135696693
2-hydroxy-N-methyl-N-phenyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-sulfonamide
CID 135431013
2-hydroxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide
CID 137046497
2-hydroxy-3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
CID 135492840
2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-1H-indole-5-sulfonamide
CID 135898548
2-hydroxy-3-[C-(1-methylindol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 137046515
2-hydroxy-N-[(1R)-1-phenylethyl]-3-[N-[4-(piperidin-1-ylmethyl)phenyl]-C-pyridin-2-ylcarbonimidoyl]-1H-indole-5-carboxamide
CID 137046582
N-[3-[N-[4-(ethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanesulfonamide
CID 154649076
5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135585765

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide?
The IUPAC name of 2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide (CID 175028284) is 2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide.
What is the SMILES notation for 2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide?
The canonical SMILES for 2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide is O=C(Cc1ccccc1Br)Nc1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1.
What is the InChIKey of 2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide?
The InChIKey is YONDPICGLXBSNW-XCWGLRIOSA-N. The full InChI is InChI=1S/C35H33BrN4O2/c36-30-12-6-5-11-26(30)21-32(41)37-28-17-18-31-29(22-28)33(35(42)39-31)34(25-9-3-1-4-10-25)38-27-15-13-24(14-16-27)23-40-19-7-2-8-20-40/h1,3-6,9-18,22,39,42H,2,7-8,19-21,23H2,(H,37,41)/b38-34+.
What are the key properties of 2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide?
2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide has a molecular weight of 621.58 g/mol, XLogP of 7.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]acetamide is sourced from PubChem (CID 175028284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).