5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid

C32H31NO3 — CID 68695597

IUPAC5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc2cc(-n3c(C(=O)O)cc4cc(-c5ccc(C(C)(C)C)cc5)ccc43)ccc2c1
InChIInChI=1S/C32H31NO3/c1-20(2)36-28-14-9-23-17-27(13-8-24(23)18-28)33-29-15-10-22(16-25(29)19-30(33)31(34)35)21-6-11-26(12-7-21)32(3,4)5/h6-20H,1-5H3,(H,34,35)
InChIKeyDMVDFRNGPYUJMI-UHFFFAOYSA-N
MW477.60 g/mol
LogP8.23
Rot. Bonds5

About 5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid

5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid (PubChem CID 68695597) has the molecular formula C32H31NO3 and a molecular weight of 477.60 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid
PubChem CID68695597
Molecular FormulaC32H31NO3
Molecular Weight477.60 g/mol
Exact Mass477.23
IUPAC Name5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid
SMILESCC(C)Oc1ccc2cc(-n3c(C(=O)O)cc4cc(-c5ccc(C(C)(C)C)cc5)ccc43)ccc2c1
InChIInChI=1S/C32H31NO3/c1-20(2)36-28-14-9-23-17-27(13-8-24(23)18-28)33-29-15-10-22(16-25(29)19-30(33)31(34)35)21-6-11-26(12-7-21)32(3,4)5/h6-20H,1-5H3,(H,34,35)
InChIKeyDMVDFRNGPYUJMI-UHFFFAOYSA-N
XLogP8.23
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propan-2-yloxyphenyl)-5-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid
CID 68718953
5-(4-tert-butylphenyl)-1-quinolin-3-ylindole-2-carboxylic acid
CID 68699988
1-[5-(ethoxymethyl)-2-pyridinyl]-5-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 68697588
1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 11541566
2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid
CID 11497353
5-(4-tert-butylphenyl)-3-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid
CID 68880614
ethyl 5-(4-propan-2-yloxyphenyl)-1-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylate
CID 68699637
[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
5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride
CID 173005315
ethyl 5-(4-tert-butylphenyl)-1,3-bis(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68880421

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid?
The IUPAC name of 5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid (CID 68695597) is 5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid is CC(C)Oc1ccc2cc(-n3c(C(=O)O)cc4cc(-c5ccc(C(C)(C)C)cc5)ccc43)ccc2c1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid?
The InChIKey is DMVDFRNGPYUJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO3/c1-20(2)36-28-14-9-23-17-27(13-8-24(23)18-28)33-29-15-10-22(16-25(29)19-30(33)31(34)35)21-6-11-26(12-7-21)32(3,4)5/h6-20H,1-5H3,(H,34,35).
What are the key properties of 5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid?
5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid has a molecular weight of 477.60 g/mol, XLogP of 8.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid is sourced from PubChem (CID 68695597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).