3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid

C27H22N2O5 — CID 141443391

IUPAC3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid
SMILESCOC(=O)c1[nH]c2ccccc2c1C(c1ccc(OC)cc1)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C27H22N2O5/c1-33-16-13-11-15(12-14-16)21(22-17-7-3-5-9-19(17)28-24(22)26(30)31)23-18-8-4-6-10-20(18)29-25(23)27(32)34-2/h3-14,21,28-29H,1-2H3,(H,30,31)
InChIKeyDFDTYZJATYOMNB-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.32
Rot. Bonds6

About 3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid

3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid (PubChem CID 141443391) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid
PubChem CID141443391
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid
SMILESCOC(=O)c1[nH]c2ccccc2c1C(c1ccc(OC)cc1)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C27H22N2O5/c1-33-16-13-11-15(12-14-16)21(22-17-7-3-5-9-19(17)28-24(22)26(30)31)23-18-8-4-6-10-20(18)29-25(23)27(32)34-2/h3-14,21,28-29H,1-2H3,(H,30,31)
InChIKeyDFDTYZJATYOMNB-UHFFFAOYSA-N
XLogP5.32
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1H-indole-2-carboxylic acid
CID 171864883
3-[1-(dimethylamino)ethyl]-1H-indole-2-carboxylic acid
CID 54302690
methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate
CID 5186606
methyl 4-(4-methoxyphenyl)-1-oxo-2H-isoquinoline-3-carboxylate
CID 134913436
4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-oxo-1H-quinoline-3-carboxylic acid
CID 53349929
3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
CID 170824785
methyl 3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 44597418
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566
ethane;methyl 3-formyl-1H-indole-2-carboxylate
CID 143494583
methyl 3-[1-(1-acetylindol-3-yl)ethyl]-1H-indole-2-carboxylate
CID 173376818
methyl 4-[2-(4-methoxyphenyl)-1H-indol-3-yl]benzoate
CID 71517932
methyl 5-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125124130

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid (CID 141443391) is 3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid is COC(=O)c1[nH]c2ccccc2c1C(c1ccc(OC)cc1)c1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is DFDTYZJATYOMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-33-16-13-11-15(12-14-16)21(22-17-7-3-5-9-19(17)28-24(22)26(30)31)23-18-8-4-6-10-20(18)29-25(23)27(32)34-2/h3-14,21,28-29H,1-2H3,(H,30,31).
What are the key properties of 3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid?
3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxycarbonyl-1H-indol-3-yl)-(4-methoxyphenyl)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 141443391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).