2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

C33H31N5O5 — CID 87731772

IUPAC2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2-c2ccc(OC)cc2C(=O)O)c2ccc(/C(N)=N/O)cc21
InChIInChI=1S/C33H31N5O5/c1-3-38-19-23(26-11-9-21(16-30(26)38)31(34)37-42)14-20-7-8-22(32(39)36-18-24-6-4-5-13-35-24)15-28(20)27-12-10-25(43-2)17-29(27)33(40)41/h4-13,15-17,19,42H,3,14,18H2,1-2H3,(H2,34,37)(H,36,39)(H,40,41)
InChIKeyTXRACSAVFWLYKF-UHFFFAOYSA-N
MW577.64 g/mol
LogP5.05
Rot. Bonds10

About 2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (PubChem CID 87731772) has the molecular formula C33H31N5O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
PubChem CID87731772
Molecular FormulaC33H31N5O5
Molecular Weight577.64 g/mol
Exact Mass577.23
IUPAC Name2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2-c2ccc(OC)cc2C(=O)O)c2ccc(/C(N)=N/O)cc21
InChIInChI=1S/C33H31N5O5/c1-3-38-19-23(26-11-9-21(16-30(26)38)31(34)37-42)14-20-7-8-22(32(39)36-18-24-6-4-5-13-35-24)15-28(20)27-12-10-25(43-2)17-29(27)33(40)41/h4-13,15-17,19,42H,3,14,18H2,1-2H3,(H2,34,37)(H,36,39)(H,40,41)
InChIKeyTXRACSAVFWLYKF-UHFFFAOYSA-N
XLogP5.05
TPSA152.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 11526807
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid
CID 11628107
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 11584348
2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 69202383
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid
CID 11664088
3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 69202216
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
4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide
CID 90710881
1-[(3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)benzotriazole-5-carboxamide
CID 53199623
2,5-dimethoxy-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzamide
CID 55783848
3-(3-methoxyphenyl)-7-N-(pyridin-2-ylmethyl)-9H-fluorene-1,7-dicarboxamide
CID 160601958

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (CID 87731772) is 2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is CCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2-c2ccc(OC)cc2C(=O)O)c2ccc(/C(N)=N/O)cc21.
What is the InChIKey of 2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The InChIKey is TXRACSAVFWLYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O5/c1-3-38-19-23(26-11-9-21(16-30(26)38)31(34)37-42)14-20-7-8-22(32(39)36-18-24-6-4-5-13-35-24)15-28(20)27-12-10-25(43-2)17-29(27)33(40)41/h4-13,15-17,19,42H,3,14,18H2,1-2H3,(H2,34,37)(H,36,39)(H,40,41).
What are the key properties of 2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid has a molecular weight of 577.64 g/mol, XLogP of 5.05, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 87731772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).