6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid

C26H23N3O4 — CID 11510503

IUPAC6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccccc3-c3cc4c(cc3C(=O)O)OCO4)cn(CC)c2c1
InChIInChI=1S/C26H23N3O4/c1-2-29-13-17(19-8-7-16(25(27)28)10-22(19)29)9-15-5-3-4-6-18(15)20-11-23-24(33-14-32-23)12-21(20)26(30)31/h3-8,10-13H,2,9,14H2,1H3,(H3,27,28)(H,30,31)
InChIKeyDXTCOOPPWURVRB-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.63
Rot. Bonds6

About 6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid

6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 11510503) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid
PubChem CID11510503
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccccc3-c3cc4c(cc3C(=O)O)OCO4)cn(CC)c2c1
InChIInChI=1S/C26H23N3O4/c1-2-29-13-17(19-8-7-16(25(27)28)10-22(19)29)9-15-5-3-4-6-18(15)20-11-23-24(33-14-32-23)12-21(20)26(30)31/h3-8,10-13H,2,9,14H2,1H3,(H3,27,28)(H,30,31)
InChIKeyDXTCOOPPWURVRB-UHFFFAOYSA-N
XLogP4.63
TPSA110.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.63
H-Bond Donors ≤ 53
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

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-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid
CID 11533346
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-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
CID 11555891
2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid
CID 11641874
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid
CID 11664088
2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 87731772
2-[2-[[1-ethyl-6-[(E)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
CID 11505165
6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid
CID 83947489
methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
CID 56698811

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid (CID 11510503) is 6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid is [H]/N=C(\N)c1ccc2c(Cc3ccccc3-c3cc4c(cc3C(=O)O)OCO4)cn(CC)c2c1.
What is the InChIKey of 6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is DXTCOOPPWURVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-2-29-13-17(19-8-7-16(25(27)28)10-22(19)29)9-15-5-3-4-6-18(15)20-11-23-24(33-14-32-23)12-21(20)26(30)31/h3-8,10-13H,2,9,14H2,1H3,(H3,27,28)(H,30,31).
What are the key properties of 6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid?
6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 11510503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).