5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide

C25H23N5O3 — CID 71476061

IUPAC5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide
SMILESCC(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1
InChIInChI=1S/C25H23N5O3/c1-15(31)28-19-10-11-21-18(12-19)13-23(29-21)25(33)27-14-16-6-8-17(9-7-16)24(32)30-22-5-3-2-4-20(22)26/h2-13,29H,14,26H2,1H3,(H,27,33)(H,28,31)(H,30,32)
InChIKeyXZVGZRDZDKMQKM-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.89
Rot. Bonds6

About 5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide

5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide (PubChem CID 71476061) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide
PubChem CID71476061
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide
SMILESCC(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1
InChIInChI=1S/C25H23N5O3/c1-15(31)28-19-10-11-21-18(12-19)13-23(29-21)25(33)27-14-16-6-8-17(9-7-16)24(32)30-22-5-3-2-4-20(22)26/h2-13,29H,14,26H2,1H3,(H,27,33)(H,28,31)(H,30,32)
InChIKeyXZVGZRDZDKMQKM-UHFFFAOYSA-N
XLogP3.89
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide (CID 71476061) is 5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide is CC(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1.
What is the InChIKey of 5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide?
The InChIKey is XZVGZRDZDKMQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-15(31)28-19-10-11-21-18(12-19)13-23(29-21)25(33)27-14-16-6-8-17(9-7-16)24(32)30-22-5-3-2-4-20(22)26/h2-13,29H,14,26H2,1H3,(H,27,33)(H,28,31)(H,30,32).
What are the key properties of 5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide?
5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71476061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).