2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid

C14H17NO2 — CID 2728451

IUPAC2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid
SMILESCc1[nH]c2ccc(C(C)C)cc2c1CC(=O)O
InChIInChI=1S/C14H17NO2/c1-8(2)10-4-5-13-12(6-10)11(7-14(16)17)9(3)15-13/h4-6,8,15H,7H2,1-3H3,(H,16,17)
InChIKeyALIINNFCFLDTPN-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.23
Rot. Bonds3

About 2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid

2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid (PubChem CID 2728451) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid
PubChem CID2728451
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid
SMILESCc1[nH]c2ccc(C(C)C)cc2c1CC(=O)O
InChIInChI=1S/C14H17NO2/c1-8(2)10-4-5-13-12(6-10)11(7-14(16)17)9(3)15-13/h4-6,8,15H,7H2,1-3H3,(H,16,17)
InChIKeyALIINNFCFLDTPN-UHFFFAOYSA-N
XLogP3.23
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid (CID 2728451) is 2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid is Cc1[nH]c2ccc(C(C)C)cc2c1CC(=O)O.
What is the InChIKey of 2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid?
The InChIKey is ALIINNFCFLDTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-8(2)10-4-5-13-12(6-10)11(7-14(16)17)9(3)15-13/h4-6,8,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid?
2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid has a molecular weight of 231.29 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-yl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 2728451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).