N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide

C34H33N2O3P — CID 144948719

IUPACN-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)P)cc2)c(C)c1
InChIInChI=1S/C34H33N2O3P/c1-21-17-28(39-4)15-13-27(21)19-35-33(37)26-14-16-32-31(18-26)22(2)23(3)36(32)20-24-9-11-25(12-10-24)29-7-5-6-8-30(29)34(38)40/h5-18H,19-20,40H2,1-4H3,(H,35,37)
InChIKeyIBDIDWZSIZUSRQ-UHFFFAOYSA-N
MW548.62 g/mol
LogP7.24
Rot. Bonds8

About N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide

N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 144948719) has the molecular formula C34H33N2O3P and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide
PubChem CID144948719
Molecular FormulaC34H33N2O3P
Molecular Weight548.62 g/mol
Exact Mass548.22
IUPAC NameN-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)P)cc2)c(C)c1
InChIInChI=1S/C34H33N2O3P/c1-21-17-28(39-4)15-13-27(21)19-35-33(37)26-14-16-32-31(18-26)22(2)23(3)36(32)20-24-9-11-25(12-10-24)29-7-5-6-8-30(29)34(38)40/h5-18H,19-20,40H2,1-4H3,(H,35,37)
InChIKeyIBDIDWZSIZUSRQ-UHFFFAOYSA-N
XLogP7.24
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2,3-dimethyl-5-[(3-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-phenylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158881479
1-[[4-(2-acetylphenyl)phenyl]methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 118464375
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 89283003
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 144948501
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
CID 71099414
[2-[4-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl] formate
CID 171467852
2,3-dimethyl-N-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20888438
1-[(2-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-2,3-dimethylindole-5-carboxamide
CID 154688149

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide (CID 144948719) is N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)P)cc2)c(C)c1.
What is the InChIKey of N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide?
The InChIKey is IBDIDWZSIZUSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N2O3P/c1-21-17-28(39-4)15-13-27(21)19-35-33(37)26-14-16-32-31(18-26)22(2)23(3)36(32)20-24-9-11-25(12-10-24)29-7-5-6-8-30(29)34(38)40/h5-18H,19-20,40H2,1-4H3,(H,35,37).
What are the key properties of N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide?
N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2-methylphenyl)methyl]-2,3-dimethyl-1-[[4-(2-phosphanylcarbonylphenyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 144948719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).