6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid

C18H15ClN4O3 — CID 146459830

IUPAC6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2c(Cl)c(C(=O)O)n(Cc3ccc(C(N)=O)cc3)c2c1
InChIInChI=1S/C18H15ClN4O3/c19-14-12-6-5-11(16(20)21)7-13(12)23(15(14)18(25)26)8-9-1-3-10(4-2-9)17(22)24/h1-7H,8H2,(H3,20,21)(H2,22,24)(H,25,26)
InChIKeyUZANEUIDBSNYTB-UHFFFAOYSA-N
MW370.80 g/mol
LogP2.42
Rot. Bonds5

About 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid

6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid (PubChem CID 146459830) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid.

Molecular Properties

Compound Name6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid
PubChem CID146459830
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2c(Cl)c(C(=O)O)n(Cc3ccc(C(N)=O)cc3)c2c1
InChIInChI=1S/C18H15ClN4O3/c19-14-12-6-5-11(16(20)21)7-13(12)23(15(14)18(25)26)8-9-1-3-10(4-2-9)17(22)24/h1-7H,8H2,(H3,20,21)(H2,22,24)(H,25,26)
InChIKeyUZANEUIDBSNYTB-UHFFFAOYSA-N
XLogP2.42
TPSA135.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 52.42
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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Related Compounds

6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide
CID 146460064
N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
CID 10389462
6-chloro-3-(4-chlorobenzoyl)-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 134224175
6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide
CID 146459938
2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid
CID 11641874
1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid
CID 54572868
9-[(3-chlorophenyl)methyl]carbazole-3-carboximidamide
CID 142911101
1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10946700
1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid
CID 167340909
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide
CID 146459806
2-(5-carbamimidoyl-2-oxo-1,3-benzoxazol-3-yl)acetic acid;hydrochloride
CID 86675984

Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid?
The IUPAC name of 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid (CID 146459830) is 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid.
What is the SMILES notation for 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid?
The canonical SMILES for 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid is [H]/N=C(\N)c1ccc2c(Cl)c(C(=O)O)n(Cc3ccc(C(N)=O)cc3)c2c1.
What is the InChIKey of 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid?
The InChIKey is UZANEUIDBSNYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c19-14-12-6-5-11(16(20)21)7-13(12)23(15(14)18(25)26)8-9-1-3-10(4-2-9)17(22)24/h1-7H,8H2,(H3,20,21)(H2,22,24)(H,25,26).
What are the key properties of 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid?
6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid has a molecular weight of 370.80 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-3-chloroindole-2-carboxylic acid is sourced from PubChem (CID 146459830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).