1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid

C19H27NO3 — CID 83964145

IUPAC1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
SMILESCc1c(C(C)C)c2cc(C(=O)O)cc(C(C)C)c2n1CCCO
InChIInChI=1S/C19H27NO3/c1-11(2)15-9-14(19(22)23)10-16-17(12(3)4)13(5)20(18(15)16)7-6-8-21/h9-12,21H,6-8H2,1-5H3,(H,22,23)
InChIKeyBGAQYROOGMEUAA-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.28
Rot. Bonds6

About 1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid

1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid (PubChem CID 83964145) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
PubChem CID83964145
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
SMILESCc1c(C(C)C)c2cc(C(=O)O)cc(C(C)C)c2n1CCCO
InChIInChI=1S/C19H27NO3/c1-11(2)15-9-14(19(22)23)10-16-17(12(3)4)13(5)20(18(15)16)7-6-8-21/h9-12,21H,6-8H2,1-5H3,(H,22,23)
InChIKeyBGAQYROOGMEUAA-UHFFFAOYSA-N
XLogP4.28
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83964458
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307
1-(3-hydroxypropyl)-3-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945803
7-tert-butyl-1-(2-hydroxyethyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83963791
1-(3-aminopropyl)-7-ethyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964267
1-(2-aminoethyl)-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964376
1-butyl-3-formyl-2-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83947184
1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964287
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163
1-butyl-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944298
1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83945763
3-(2-aminoethyl)-7-ethyl-1-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83964261

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid (CID 83964145) is 1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid is Cc1c(C(C)C)c2cc(C(=O)O)cc(C(C)C)c2n1CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid?
The InChIKey is BGAQYROOGMEUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-11(2)15-9-14(19(22)23)10-16-17(12(3)4)13(5)20(18(15)16)7-6-8-21/h9-12,21H,6-8H2,1-5H3,(H,22,23).
What are the key properties of 1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid?
1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-2-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid is sourced from PubChem (CID 83964145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).