N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

C60H56N6O9 — CID 158989628

IUPACN-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1OC(=O)c1cc(OC)c(OC)c(OC)c1.Cn1c(C(=O)NCc2ccccc2)cc2ccccc21.O=C(NCc1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H26N2O7.C17H16N2O.C16H14N2O/c1-32-21-10-9-16(15-28-26(30)20-12-17-7-5-6-8-19(17)29-20)11-22(21)36-27(31)18-13-23(33-2)25(35-4)24(14-18)34-3;1-19-15-10-6-5-9-14(15)11-16(19)17(20)18-12-13-7-3-2-4-8-13;19-16(17-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)18-15/h5-14,29H,15H2,1-4H3,(H,28,30);2-11H,12H2,1H3,(H,18,20);1-10,18H,11H2,(H,17,19)
InChIKeyJPZPULMNGZWYIE-UHFFFAOYSA-N
MW1005.14 g/mol
LogP10.56
Rot. Bonds15

About N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 158989628) has the molecular formula C60H56N6O9 and a molecular weight of 1005.14 g/mol. Its IUPAC name is N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound NameN-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
PubChem CID158989628
Molecular FormulaC60H56N6O9
Molecular Weight1005.14 g/mol
Exact Mass1004.41
IUPAC NameN-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1OC(=O)c1cc(OC)c(OC)c(OC)c1.Cn1c(C(=O)NCc2ccccc2)cc2ccccc21.O=C(NCc1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H26N2O7.C17H16N2O.C16H14N2O/c1-32-21-10-9-16(15-28-26(30)20-12-17-7-5-6-8-19(17)29-20)11-22(21)36-27(31)18-13-23(33-2)25(35-4)24(14-18)34-3;1-19-15-10-6-5-9-14(15)11-16(19)17(20)18-12-13-7-3-2-4-8-13;19-16(17-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)18-15/h5-14,29H,15H2,1-4H3,(H,28,30);2-11H,12H2,1H3,(H,18,20);1-10,18H,11H2,(H,17,19)
InChIKeyJPZPULMNGZWYIE-UHFFFAOYSA-N
XLogP10.56
TPSA187.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.14
LogP ≤ 510.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 9483409
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylindole-2-carboxamide
CID 55876041
[4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid
CID 140927918
N-benzyl-5,6-dimethoxy-1H-indole-2-carboxamide;hydrochloride
CID 44664335
N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1H-indole-2-carboxamide
CID 113207316
N-[(2-methoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 9270219
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 113207547
N-[(2,5-dimethoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 34866358
N-[2-[[2-(2-methoxyphenyl)acetyl]amino]ethyl]-1-methylindole-2-carboxamide
CID 39314062
N-[(1-propylbenzimidazol-5-yl)methyl]-1H-indole-2-carboxamide
CID 50844690
N-[(4-bromophenyl)methyl]-1H-indole-2-carboxamide
CID 46921176
6-methoxy-N-[[4-(phenylmethoxymethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 55694524

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (CID 158989628) is N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is COc1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1OC(=O)c1cc(OC)c(OC)c(OC)c1.Cn1c(C(=O)NCc2ccccc2)cc2ccccc21.O=C(NCc1ccccc1)c1cc2ccccc2[nH]1.
What is the InChIKey of N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is JPZPULMNGZWYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7.C17H16N2O.C16H14N2O/c1-32-21-10-9-16(15-28-26(30)20-12-17-7-5-6-8-19(17)29-20)11-22(21)36-27(31)18-13-23(33-2)25(35-4)24(14-18)34-3;1-19-15-10-6-5-9-14(15)11-16(19)17(20)18-12-13-7-3-2-4-8-13;19-16(17-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)18-15/h5-14,29H,15H2,1-4H3,(H,28,30);2-11H,12H2,1H3,(H,18,20);1-10,18H,11H2,(H,17,19).
What are the key properties of N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 1005.14 g/mol, XLogP of 10.56, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1H-indole-2-carboxamide;N-benzyl-1-methylindole-2-carboxamide;[5-[(1H-indole-2-carbonylamino)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 158989628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).