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

C19H27NO2 — CID 83964639

IUPAC2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid
SMILESCc1c(C(C)C)c2cc(C(C)C)cc(C(=O)O)c2n1C(C)C
InChIInChI=1S/C19H27NO2/c1-10(2)14-8-15-17(11(3)4)13(7)20(12(5)6)18(15)16(9-14)19(21)22/h8-12H,1-7H3,(H,21,22)
InChIKeyMXTIMMNXQSDPHQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP5.48
Rot. Bonds4

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

2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid (PubChem CID 83964639) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid
PubChem CID83964639
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid
SMILESCc1c(C(C)C)c2cc(C(C)C)cc(C(=O)O)c2n1C(C)C
InChIInChI=1S/C19H27NO2/c1-10(2)14-8-15-17(11(3)4)13(7)20(12(5)6)18(15)16(9-14)19(21)22/h8-12H,1-7H3,(H,21,22)
InChIKeyMXTIMMNXQSDPHQ-UHFFFAOYSA-N
XLogP5.48
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-aminoethyl)-2,3-dimethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964676
3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid
CID 83946264
3-acetyl-1-(2-hydroxyethyl)-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83947302
5-tert-butyl-3-ethyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83963734
5-ethyl-3-formyl-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83947294
1-(3-hydroxypropyl)-2,5-dimethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83964458
3-(2-aminoethyl)-1-ethyl-5-propan-2-ylindole-7-carboxylic acid
CID 83946225
1-(3-aminopropyl)-3-butyl-2-methyl-5-propan-2-ylindole-7-carboxylic acid
CID 83964669
3-(2-aminoethyl)-1-(2-hydroxyethyl)-5-propan-2-ylindole-7-carboxylic acid
CID 83946236
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid?
The IUPAC name of 2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid (CID 83964639) is 2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid.
What is the SMILES notation for 2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid?
The canonical SMILES for 2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid is Cc1c(C(C)C)c2cc(C(C)C)cc(C(=O)O)c2n1C(C)C.
What is the InChIKey of 2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid?
The InChIKey is MXTIMMNXQSDPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-10(2)14-8-15-17(11(3)4)13(7)20(12(5)6)18(15)16(9-14)19(21)22/h8-12H,1-7H3,(H,21,22).
What are the key properties of 2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid?
2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,5-tri(propan-2-yl)indole-7-carboxylic acid is sourced from PubChem (CID 83964639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).