1,2-dimethyl-3-propylindole-7-carboxylic acid

C14H17NO2 — CID 83963608

IUPAC1,2-dimethyl-3-propylindole-7-carboxylic acid
SMILESCCCc1c(C)n(C)c2c(C(=O)O)cccc12
InChIInChI=1S/C14H17NO2/c1-4-6-10-9(2)15(3)13-11(10)7-5-8-12(13)14(16)17/h5,7-8H,4,6H2,1-3H3,(H,16,17)
InChIKeyBWLKHPKLLQBFIK-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.14
Rot. Bonds3

About 1,2-dimethyl-3-propylindole-7-carboxylic acid

1,2-dimethyl-3-propylindole-7-carboxylic acid (PubChem CID 83963608) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1,2-dimethyl-3-propylindole-7-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-3-propylindole-7-carboxylic acid
PubChem CID83963608
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1,2-dimethyl-3-propylindole-7-carboxylic acid
SMILESCCCc1c(C)n(C)c2c(C(=O)O)cccc12
InChIInChI=1S/C14H17NO2/c1-4-6-10-9(2)15(3)13-11(10)7-5-8-12(13)14(16)17/h5,7-8H,4,6H2,1-3H3,(H,16,17)
InChIKeyBWLKHPKLLQBFIK-UHFFFAOYSA-N
XLogP3.14
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethylindole-7-carboxylic acid
CID 83963607
1-(3-aminopropyl)-3-butyl-2-methylindole-7-carboxylic acid
CID 83963670
1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83945413
1-butyl-2,3-dimethylindole-7-carboxylic acid
CID 83963647
4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one
CID 82497423
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-7-carboxylic acid
CID 83963643
1-(3-aminopropyl)-3-ethyl-2-methylindole-7-carboxylic acid
CID 83963664
3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid
CID 126584285
3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid
CID 126583717
2-(7-chloro-1,2-dimethylindol-3-yl)acetic acid
CID 82497008
7-ethyl-1,2-dimethylindole-3-carboxylic acid
CID 82493307
1-chloro-2,3-dimethylindole-7-carboxylic acid
CID 174861484

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-propylindole-7-carboxylic acid?
The IUPAC name of 1,2-dimethyl-3-propylindole-7-carboxylic acid (CID 83963608) is 1,2-dimethyl-3-propylindole-7-carboxylic acid.
What is the SMILES notation for 1,2-dimethyl-3-propylindole-7-carboxylic acid?
The canonical SMILES for 1,2-dimethyl-3-propylindole-7-carboxylic acid is CCCc1c(C)n(C)c2c(C(=O)O)cccc12.
What is the InChIKey of 1,2-dimethyl-3-propylindole-7-carboxylic acid?
The InChIKey is BWLKHPKLLQBFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-6-10-9(2)15(3)13-11(10)7-5-8-12(13)14(16)17/h5,7-8H,4,6H2,1-3H3,(H,16,17).
What are the key properties of 1,2-dimethyl-3-propylindole-7-carboxylic acid?
1,2-dimethyl-3-propylindole-7-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-propylindole-7-carboxylic acid is sourced from PubChem (CID 83963608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).