1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide

C28H24N4O2 — CID 10950398

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc4ccccc34)cc3c(O)cccc32)c1
InChIInChI=1S/C28H24N4O2/c29-27(30)20-9-3-6-18(14-20)17-32-24-12-5-13-26(33)23(24)15-25(32)28(34)31-16-21-10-4-8-19-7-1-2-11-22(19)21/h1-15,33H,16-17H2,(H3,29,30)(H,31,34)
InChIKeyFUDJBRQKKDTOFI-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.76
Rot. Bonds6

About 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide (PubChem CID 10950398) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
PubChem CID10950398
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc4ccccc34)cc3c(O)cccc32)c1
InChIInChI=1S/C28H24N4O2/c29-27(30)20-9-3-6-18(14-20)17-32-24-12-5-13-26(33)23(24)15-25(32)28(34)31-16-21-10-4-8-19-7-1-2-11-22(19)21/h1-15,33H,16-17H2,(H3,29,30)(H,31,34)
InChIKeyFUDJBRQKKDTOFI-UHFFFAOYSA-N
XLogP4.76
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide (CID 10950398) is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cccc4ccccc34)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The InChIKey is FUDJBRQKKDTOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c29-27(30)20-9-3-6-18(14-20)17-32-24-12-5-13-26(33)23(24)15-25(32)28(34)31-16-21-10-4-8-19-7-1-2-11-22(19)21/h1-15,33H,16-17H2,(H3,29,30)(H,31,34).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 10950398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).