methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate

C25H22N4O4 — CID 121254611

IUPACmethyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)n(C(N)=O)c2c1
InChIInChI=1S/C25H22N4O4/c1-15-4-3-5-20(12-15)28-25(32)27-19-10-8-16(9-11-19)21-13-17-6-7-18(23(30)33-2)14-22(17)29(21)24(26)31/h3-14H,1-2H3,(H2,26,31)(H2,27,28,32)
InChIKeyJZKVGXOGXXCAKW-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.97
Rot. Bonds4

About methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate

methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate (PubChem CID 121254611) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate
PubChem CID121254611
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Namemethyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)n(C(N)=O)c2c1
InChIInChI=1S/C25H22N4O4/c1-15-4-3-5-20(12-15)28-25(32)27-19-10-8-16(9-11-19)21-13-17-6-7-18(23(30)33-2)14-22(17)29(21)24(26)31/h3-14H,1-2H3,(H2,26,31)(H2,27,28,32)
InChIKeyJZKVGXOGXXCAKW-UHFFFAOYSA-N
XLogP4.97
TPSA115.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate?
The IUPAC name of methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate (CID 121254611) is methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate.
What is the SMILES notation for methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate?
The canonical SMILES for methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate is COC(=O)c1ccc2cc(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)n(C(N)=O)c2c1.
What is the InChIKey of methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate?
The InChIKey is JZKVGXOGXXCAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-15-4-3-5-20(12-15)28-25(32)27-19-10-8-16(9-11-19)21-13-17-6-7-18(23(30)33-2)14-22(17)29(21)24(26)31/h3-14H,1-2H3,(H2,26,31)(H2,27,28,32).
What are the key properties of methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate?
methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-carbamoyl-2-[4-[(3-methylphenyl)carbamoylamino]phenyl]indole-6-carboxylate is sourced from PubChem (CID 121254611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).