1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid

C28H23N3O2 — CID 167340909

IUPAC1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)O)n(Cc3cc(Cc4ccccc4)cc4ccccc34)c2c1
InChIInChI=1S/C28H23N3O2/c29-27(30)22-11-10-21-15-26(28(32)33)31(25(21)16-22)17-23-14-19(12-18-6-2-1-3-7-18)13-20-8-4-5-9-24(20)23/h1-11,13-16H,12,17H2,(H3,29,30)(H,32,33)
InChIKeyPKLBLFUYWBBNEE-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.42
Rot. Bonds6

About 1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid

1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid (PubChem CID 167340909) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid
PubChem CID167340909
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)O)n(Cc3cc(Cc4ccccc4)cc4ccccc34)c2c1
InChIInChI=1S/C28H23N3O2/c29-27(30)22-11-10-21-15-26(28(32)33)31(25(21)16-22)17-23-14-19(12-18-6-2-1-3-7-18)13-20-8-4-5-9-24(20)23/h1-11,13-16H,12,17H2,(H3,29,30)(H,32,33)
InChIKeyPKLBLFUYWBBNEE-UHFFFAOYSA-N
XLogP5.42
TPSA92.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
CID 147392136
6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 167341207
1-(naphthalen-1-ylmethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)indole-6-carboximidamide
CID 146459868
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate
CID 167341161
6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 146459738
[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 167340916
1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70171550
6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 147746992
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 146460523

Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid?
The IUPAC name of 1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid (CID 167340909) is 1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid?
The canonical SMILES for 1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid is [H]/N=C(\N)c1ccc2cc(C(=O)O)n(Cc3cc(Cc4ccccc4)cc4ccccc34)c2c1.
What is the InChIKey of 1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid?
The InChIKey is PKLBLFUYWBBNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c29-27(30)22-11-10-21-15-26(28(32)33)31(25(21)16-22)17-23-14-19(12-18-6-2-1-3-7-18)13-20-8-4-5-9-24(20)23/h1-11,13-16H,12,17H2,(H3,29,30)(H,32,33).
What are the key properties of 1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid?
1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid is sourced from PubChem (CID 167340909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).