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

C34H26N4O2 — CID 10918387

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc4ccc5cccc6ccc3c4c56)cc3c(O)cccc32)c1
InChIInChI=1S/C34H26N4O2/c35-33(36)24-7-1-4-20(16-24)19-38-28-8-3-9-30(39)27(28)17-29(38)34(40)37-18-25-13-12-23-11-10-21-5-2-6-22-14-15-26(25)32(23)31(21)22/h1-17,39H,18-19H2,(H3,35,36)(H,37,40)
InChIKeyUANADXVNPMYRQU-UHFFFAOYSA-N
MW522.61 g/mol
LogP6.51
Rot. Bonds6

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

1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide (PubChem CID 10918387) has the molecular formula C34H26N4O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide
PubChem CID10918387
Molecular FormulaC34H26N4O2
Molecular Weight522.61 g/mol
Exact Mass522.21
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc4ccc5cccc6ccc3c4c56)cc3c(O)cccc32)c1
InChIInChI=1S/C34H26N4O2/c35-33(36)24-7-1-4-20(16-24)19-38-28-8-3-9-30(39)27(28)17-29(38)34(40)37-18-25-13-12-23-11-10-21-5-2-6-22-14-15-26(25)32(23)31(21)22/h1-17,39H,18-19H2,(H3,35,36)(H,37,40)
InChIKeyUANADXVNPMYRQU-UHFFFAOYSA-N
XLogP6.51
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide
CID 10071127
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide
CID 10949866
1-[(3-cyanophenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 10950077
N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
CID 10389462
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide
CID 11091496
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
CID 139902848
1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10946700
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide
CID 18327665
3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
CID 10983794
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87992119

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide (CID 10918387) is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc4ccc5cccc6ccc3c4c56)cc3c(O)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide?
The InChIKey is UANADXVNPMYRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O2/c35-33(36)24-7-1-4-20(16-24)19-38-28-8-3-9-30(39)27(28)17-29(38)34(40)37-18-25-13-12-23-11-10-21-5-2-6-22-14-15-26(25)32(23)31(21)22/h1-17,39H,18-19H2,(H3,35,36)(H,37,40).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 6.51, 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-(pyren-1-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 10918387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).