2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid

C33H31N5O3 — CID 11628107

IUPAC2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4ccccn4)cc3-c3ccc(C)cc3C(=O)O)cn(CC)c2c1
InChIInChI=1S/C33H31N5O3/c1-3-38-19-24(26-12-10-22(31(34)35)17-30(26)38)15-21-8-9-23(32(39)37-18-25-6-4-5-13-36-25)16-28(21)27-11-7-20(2)14-29(27)33(40)41/h4-14,16-17,19H,3,15,18H2,1-2H3,(H3,34,35)(H,37,39)(H,40,41)
InChIKeyONOKEEYBFMBHNE-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.53
Rot. Bonds9

About 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid

2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid (PubChem CID 11628107) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid
PubChem CID11628107
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Name2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4ccccn4)cc3-c3ccc(C)cc3C(=O)O)cn(CC)c2c1
InChIInChI=1S/C33H31N5O3/c1-3-38-19-24(26-12-10-22(31(34)35)17-30(26)38)15-21-8-9-23(32(39)37-18-25-6-4-5-13-36-25)16-28(21)27-11-7-20(2)14-29(27)33(40)41/h4-14,16-17,19H,3,15,18H2,1-2H3,(H3,34,35)(H,37,39)(H,40,41)
InChIKeyONOKEEYBFMBHNE-UHFFFAOYSA-N
XLogP5.53
TPSA134.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.53
H-Bond Donors ≤ 54
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

2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid
CID 11664088
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
CID 11555891
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid
CID 11533346
2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 87731772
2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 11526807
2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
CID 11505165
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 11584348
3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 69202216
6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid
CID 11510503
4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid
CID 11553130
2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid
CID 11591174
2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 69202383

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid?
The IUPAC name of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid (CID 11628107) is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid is [H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4ccccn4)cc3-c3ccc(C)cc3C(=O)O)cn(CC)c2c1.
What is the InChIKey of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid?
The InChIKey is ONOKEEYBFMBHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-3-38-19-24(26-12-10-22(31(34)35)17-30(26)38)15-21-8-9-23(32(39)37-18-25-6-4-5-13-36-25)16-28(21)27-11-7-20(2)14-29(27)33(40)41/h4-14,16-17,19H,3,15,18H2,1-2H3,(H3,34,35)(H,37,39)(H,40,41).
What are the key properties of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid?
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid has a molecular weight of 545.64 g/mol, XLogP of 5.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid is sourced from PubChem (CID 11628107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).