5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid

C25H21NO4 — CID 18703922

IUPAC5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1ccc(C2c3cc(O)ccc3C(c3ccc4[nH]ccc4c3)C2C(=O)O)cc1
InChIInChI=1S/C25H21NO4/c1-30-18-6-2-14(3-7-18)22-20-13-17(27)5-8-19(20)23(24(22)25(28)29)16-4-9-21-15(12-16)10-11-26-21/h2-13,22-24,26-27H,1H3,(H,28,29)
InChIKeyRBGAQLPFFCHMOB-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.86
Rot. Bonds4

About 5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid

5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 18703922) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID18703922
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCOc1ccc(C2c3cc(O)ccc3C(c3ccc4[nH]ccc4c3)C2C(=O)O)cc1
InChIInChI=1S/C25H21NO4/c1-30-18-6-2-14(3-7-18)22-20-13-17(27)5-8-19(20)23(24(22)25(28)29)16-4-9-21-15(12-16)10-11-26-21/h2-13,22-24,26-27H,1H3,(H,28,29)
InChIKeyRBGAQLPFFCHMOB-UHFFFAOYSA-N
XLogP4.86
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70129776
1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18683607
1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18427662
1H-indol-6-ol;6-methoxy-1H-indole
CID 158260625
1H-indol-5-ol;2,2,2-trifluoroacetic acid
CID 162071647
5-(4-methoxyphenoxy)-1H-indole
CID 19042832
N-(4-methoxyphenyl)-N-methyl-1H-indol-5-amine
CID 110455031
1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate
CID 89364974
cyclohexane;5-methoxy-1H-indole;N-methylcyclopentanecarboxamide
CID 145244108
N-(1H-indol-5-yl)-3-methoxybenzamide
CID 110730731
trans-(1R,2R)-2-(1H-indol-5-yl)-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 71615677
4-(1H-indol-5-yloxy)benzoic acid
CID 129206286

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid (CID 18703922) is 5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid is COc1ccc(C2c3cc(O)ccc3C(c3ccc4[nH]ccc4c3)C2C(=O)O)cc1.
What is the InChIKey of 5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is RBGAQLPFFCHMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-30-18-6-2-14(3-7-18)22-20-13-17(27)5-8-19(20)23(24(22)25(28)29)16-4-9-21-15(12-16)10-11-26-21/h2-13,22-24,26-27H,1H3,(H,28,29).
What are the key properties of 5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid?
5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(1H-indol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 18703922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).