N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide

C25H24N6O2 — CID 11048452

IUPACN,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C25H24N6O2/c26-23(27)17-6-1-4-15(10-17)13-30-25(33)21-12-19-20(8-3-9-22(19)32)31(21)14-16-5-2-7-18(11-16)24(28)29/h1-12,32H,13-14H2,(H3,26,27)(H3,28,29)(H,30,33)
InChIKeyMTIISILSXHNZMT-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.89
Rot. Bonds7

About N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide

N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide (PubChem CID 11048452) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide.

Molecular Properties

Compound NameN,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide
PubChem CID11048452
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC NameN,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C25H24N6O2/c26-23(27)17-6-1-4-15(10-17)13-30-25(33)21-12-19-20(8-3-9-22(19)32)31(21)14-16-5-2-7-18(11-16)24(28)29/h1-12,32H,13-14H2,(H3,26,27)(H3,28,29)(H,30,33)
InChIKeyMTIISILSXHNZMT-UHFFFAOYSA-N
XLogP2.89
TPSA154.00 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 52.89
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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Related Compounds

1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole
CID 4470577
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 32
CID 6539947
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 9829805
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10071127
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10928936
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-hydroxy-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 10929854
N,1-bis[(3-carbamimidoylphenyl)methyl]-5-hydroxy-1H-indole-2-carboxamide
CID 11070239
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-1H-indole-2-carboxamide
CID 11091496
Indole benzamide 18
CID 6539933
1-[(3-carbamimidoylphenyl)methyl]-N-[(3-chlorophenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10873723
1-[(3-carbamimidoylphenyl)methyl]-N-(3,5-dichlorophenyl)-4-hydroxy-1H-indole-2-carboxamide
CID 10884908
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]-1H-indole-2-carboxamide
CID 10885612

Frequently Asked Questions

What is the IUPAC name of N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The IUPAC name of N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide (CID 11048452) is N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide.
What is the SMILES notation for N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The canonical SMILES for N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
The InChIKey is MTIISILSXHNZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c26-23(27)17-6-1-4-15(10-17)13-30-25(33)21-12-19-20(8-3-9-22(19)32)31(21)14-16-5-2-7-18(11-16)24(28)29/h1-12,32H,13-14H2,(H3,26,27)(H3,28,29)(H,30,33).
What are the key properties of N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide?
N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[(3-carbamimidoylphenyl)methyl]-4-hydroxyindole-2-carboxamide is sourced from PubChem (CID 11048452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).