N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide

C39H35N5O4 — CID 166345082

IUPACN-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide
SMILESCOc1cc(C)ccc1Oc1ccccc1CN(C)C(=O)c1ccc(Cn2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)o1
InChIInChI=1S/C39H35N5O4/c1-27-17-19-36(38(21-27)46-3)48-35-16-10-8-14-30(35)23-42(2)39(45)37-20-18-32(47-37)26-43-24-31(40-41-43)25-44-33-15-9-7-13-29(33)22-34(44)28-11-5-4-6-12-28/h4-22,24H,23,25-26H2,1-3H3
InChIKeyFYPLJWGQWZUWOC-UHFFFAOYSA-N
MW637.74 g/mol
LogP7.97
Rot. Bonds11

About N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide

N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide (PubChem CID 166345082) has the molecular formula C39H35N5O4 and a molecular weight of 637.74 g/mol. Its IUPAC name is N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide
PubChem CID166345082
Molecular FormulaC39H35N5O4
Molecular Weight637.74 g/mol
Exact Mass637.27
IUPAC NameN-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide
SMILESCOc1cc(C)ccc1Oc1ccccc1CN(C)C(=O)c1ccc(Cn2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)o1
InChIInChI=1S/C39H35N5O4/c1-27-17-19-36(38(21-27)46-3)48-35-16-10-8-14-30(35)23-42(2)39(45)37-20-18-32(47-37)26-43-24-31(40-41-43)25-44-33-15-9-7-13-29(33)22-34(44)28-11-5-4-6-12-28/h4-22,24H,23,25-26H2,1-3H3
InChIKeyFYPLJWGQWZUWOC-UHFFFAOYSA-N
XLogP7.97
TPSA87.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-[[1-[2-(2-methoxyphenyl)ethyl-methylamino]-1-oxopropan-2-yl]oxymethyl]triazol-1-yl]methyl]furan-2-carboxylic acid
CID 166325884
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methyl-2-[1-[[2-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]acetamide
CID 166344311
5-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]furan-2-carboxylic acid
CID 120690586
3-(1H-benzimidazol-2-yl)-1-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]quinolin-2-one
CID 163322871
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 17052353
5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]furan-2-carboxylic acid
CID 82211886
2-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[[4-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methyl]acetamide
CID 167838764
tert-butyl (2S)-2-[(2-bromo-4-methylphenyl)methyl-(furan-2-ylmethyl)carbamoyl]-4-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
CID 166347263
N-[(2-methoxyphenyl)methyl]-N,5-dimethyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55874297
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 41358025
4-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-1-phenylpyrazole-3-carboxamide
CID 24595323
5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 3996326

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide (CID 166345082) is N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide is COc1cc(C)ccc1Oc1ccccc1CN(C)C(=O)c1ccc(Cn2cc(Cn3c(-c4ccccc4)cc4ccccc43)nn2)o1.
What is the InChIKey of N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide?
The InChIKey is FYPLJWGQWZUWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N5O4/c1-27-17-19-36(38(21-27)46-3)48-35-16-10-8-14-30(35)23-42(2)39(45)37-20-18-32(47-37)26-43-24-31(40-41-43)25-44-33-15-9-7-13-29(33)22-34(44)28-11-5-4-6-12-28/h4-22,24H,23,25-26H2,1-3H3.
What are the key properties of N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide?
N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide has a molecular weight of 637.74 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methoxy-4-methylphenoxy)phenyl]methyl]-N-methyl-5-[[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 166345082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).