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

C29H27N5O2 — CID 11113557

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCNc3cccc4ccccc34)cc3c(O)cccc32)c1
InChIInChI=1S/C29H27N5O2/c30-28(31)21-9-3-6-19(16-21)18-34-25-12-5-13-27(35)23(25)17-26(34)29(36)33-15-14-32-24-11-4-8-20-7-1-2-10-22(20)24/h1-13,16-17,32,35H,14-15,18H2,(H3,30,31)(H,33,36)
InChIKeyKKPAJDHNRKNUIT-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.67
Rot. Bonds8

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

1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide (PubChem CID 11113557) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide
PubChem CID11113557
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCNc3cccc4ccccc34)cc3c(O)cccc32)c1
InChIInChI=1S/C29H27N5O2/c30-28(31)21-9-3-6-19(16-21)18-34-25-12-5-13-27(35)23(25)17-26(34)29(36)33-15-14-32-24-11-4-8-20-7-1-2-10-22(20)24/h1-13,16-17,32,35H,14-15,18H2,(H3,30,31)(H,33,36)
InChIKeyKKPAJDHNRKNUIT-UHFFFAOYSA-N
XLogP4.67
TPSA116.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide (CID 11113557) is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCNc3cccc4ccccc34)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide?
The InChIKey is KKPAJDHNRKNUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c30-28(31)21-9-3-6-19(16-21)18-34-25-12-5-13-27(35)23(25)17-26(34)29(36)33-15-14-32-24-11-4-8-20-7-1-2-10-22(20)24/h1-13,16-17,32,35H,14-15,18H2,(H3,30,31)(H,33,36).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[2-(naphthalen-1-ylamino)ethyl]indole-2-carboxamide is sourced from PubChem (CID 11113557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).