N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide

C25H23BrClN2O3P — CID 15959029

IUPACN-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(C)cc(C)c1)c1c(C(=O)NCc2ccc(Br)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C25H23BrClN2O3P/c1-15-10-16(2)12-20(11-15)33(31,32-3)24-21-13-19(27)8-9-22(21)29-23(24)25(30)28-14-17-4-6-18(26)7-5-17/h4-13,29H,14H2,1-3H3,(H,28,30)
InChIKeyYSPDTYFIILEMFS-UHFFFAOYSA-N
MW545.80 g/mol
LogP6.01
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide

N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide (PubChem CID 15959029) has the molecular formula C25H23BrClN2O3P and a molecular weight of 545.80 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide
PubChem CID15959029
Molecular FormulaC25H23BrClN2O3P
Molecular Weight545.80 g/mol
Exact Mass544.03
IUPAC NameN-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide
SMILESCOP(=O)(c1cc(C)cc(C)c1)c1c(C(=O)NCc2ccc(Br)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C25H23BrClN2O3P/c1-15-10-16(2)12-20(11-15)33(31,32-3)24-21-13-19(27)8-9-22(21)29-23(24)25(30)28-14-17-4-6-18(26)7-5-17/h4-13,29H,14H2,1-3H3,(H,28,30)
InChIKeyYSPDTYFIILEMFS-UHFFFAOYSA-N
XLogP6.01
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.80
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 15959034
5-chloro-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide
CID 71012163
5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-1H-indole-2-carboxamide
CID 11634643
5-chloro-N-[(4-cyanophenyl)methyl]-3-[(3,5-difluorophenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide
CID 15959018
5-chloro-3-[methoxy(phenyl)phosphoryl]-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
CID 15958932
5-chloro-3-[(3-cyano-5-methylphenyl)-methoxyphosphoryl]-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-2-carboxamide
CID 15959036
N-[(3,5-difluoro-4-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-5-methyl-1H-indole-2-carboxamide
CID 143230695
5-chloro-3-[(3,5-dicyanophenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
CID 71012242
5-chloro-3-[(3-chloro-5-cyanophenyl)-methoxyphosphoryl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
CID 70822253
5-chloro-3-[(3-cyano-5-propan-2-ylphenyl)-methoxyphosphoryl]-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1H-indole-2-carboxamide
CID 71012241
5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-4-fluoro-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 15959039
5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxylic acid
CID 58475139

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide (CID 15959029) is N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide is COP(=O)(c1cc(C)cc(C)c1)c1c(C(=O)NCc2ccc(Br)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide?
The InChIKey is YSPDTYFIILEMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN2O3P/c1-15-10-16(2)12-20(11-15)33(31,32-3)24-21-13-19(27)8-9-22(21)29-23(24)25(30)28-14-17-4-6-18(26)7-5-17/h4-13,29H,14H2,1-3H3,(H,28,30).
What are the key properties of N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide?
N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide has a molecular weight of 545.80 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide is sourced from PubChem (CID 15959029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).