5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid

C25H26ClNO3 — CID 69240400

IUPAC5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(Cl)c3cc(C4CC5CCC4C5)ccc32)cc1
InChIInChI=1S/C25H26ClNO3/c1-14(2)30-19-8-6-18(7-9-19)27-22-10-5-17(20-12-15-3-4-16(20)11-15)13-21(22)23(26)24(27)25(28)29/h5-10,13-16,20H,3-4,11-12H2,1-2H3,(H,28,29)
InChIKeyHQZWUSLAPDVWNG-UHFFFAOYSA-N
MW423.94 g/mol
LogP6.67
Rot. Bonds5

About 5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid

5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid (PubChem CID 69240400) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
PubChem CID69240400
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Name5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(Cl)c3cc(C4CC5CCC4C5)ccc32)cc1
InChIInChI=1S/C25H26ClNO3/c1-14(2)30-19-8-6-18(7-9-19)27-22-10-5-17(20-12-15-3-4-16(20)11-15)13-21(22)23(26)24(27)25(28)29/h5-10,13-16,20H,3-4,11-12H2,1-2H3,(H,28,29)
InChIKeyHQZWUSLAPDVWNG-UHFFFAOYSA-N
XLogP6.67
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid with MolForge

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Related Compounds

3-chloro-6-cyclopropyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 69242980
ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68696654
ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 69242063
3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid
CID 68964379
1-naphthalen-2-yl-3-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 86620894
2-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 21190507
2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid
CID 11548275
3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid
CID 69242739
(1R,2R,4S)-2-(4-methoxyphenyl)bicyclo[2.2.1]heptane
CID 101158229
[5-(4-tert-butylphenyl)-2-carboxy-1-(4-propan-2-yloxyphenyl)indol-3-yl]methyl-(carboxymethyl)-methylazanium chloride
CID 86628823
5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 87466919
5-(4-tert-butylphenyl)-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride
CID 173086281

Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid (CID 69240400) is 5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)c(Cl)c3cc(C4CC5CCC4C5)ccc32)cc1.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
The InChIKey is HQZWUSLAPDVWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3/c1-14(2)30-19-8-6-18(7-9-19)27-22-10-5-17(20-12-15-3-4-16(20)11-15)13-21(22)23(26)24(27)25(28)29/h5-10,13-16,20H,3-4,11-12H2,1-2H3,(H,28,29).
What are the key properties of 5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid?
5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid has a molecular weight of 423.94 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 69240400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).