1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide

C25H24N6O3 — CID 23646532

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc(NC(N)=O)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C25H24N6O3/c26-23(27)17-6-1-5-16(10-17)14-31-20-8-3-9-22(32)19(20)12-21(31)24(33)29-13-15-4-2-7-18(11-15)30-25(28)34/h1-12,32H,13-14H2,(H3,26,27)(H,29,33)(H3,28,30,34)
InChIKeyKPCOGFMAXWTPAG-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.10
Rot. Bonds7

About 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide (PubChem CID 23646532) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide
PubChem CID23646532
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc(NC(N)=O)c3)cc3c(O)cccc32)c1
InChIInChI=1S/C25H24N6O3/c26-23(27)17-6-1-5-16(10-17)14-31-20-8-3-9-22(32)19(20)12-21(31)24(33)29-13-15-4-2-7-18(11-15)30-25(28)34/h1-12,32H,13-14H2,(H3,26,27)(H,29,33)(H3,28,30,34)
InChIKeyKPCOGFMAXWTPAG-UHFFFAOYSA-N
XLogP3.10
TPSA159.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide (CID 23646532) is 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc(NC(N)=O)c3)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide?
The InChIKey is KPCOGFMAXWTPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c26-23(27)17-6-1-5-16(10-17)14-31-20-8-3-9-22(32)19(20)12-21(31)24(33)29-13-15-4-2-7-18(11-15)30-25(28)34/h1-12,32H,13-14H2,(H3,26,27)(H,29,33)(H3,28,30,34).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-N-[[3-(carbamoylamino)phenyl]methyl]-4-hydroxyindole-2-carboxamide is sourced from PubChem (CID 23646532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).