7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid

C16H21NO2 — CID 83945974

IUPAC7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid
SMILESCCCc1cn(C(C)C)c2c(C)cc(C(=O)O)cc12
InChIInChI=1S/C16H21NO2/c1-5-6-12-9-17(10(2)3)15-11(4)7-13(16(18)19)8-14(12)15/h7-10H,5-6H2,1-4H3,(H,18,19)
InChIKeyYSLSNTPGXVXZJP-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.18
Rot. Bonds4

About 7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid

7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid (PubChem CID 83945974) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid.

Molecular Properties

Compound Name7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid
PubChem CID83945974
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid
SMILESCCCc1cn(C(C)C)c2c(C)cc(C(=O)O)cc12
InChIInChI=1S/C16H21NO2/c1-5-6-12-9-17(10(2)3)15-11(4)7-13(16(18)19)8-14(12)15/h7-10H,5-6H2,1-4H3,(H,18,19)
InChIKeyYSLSNTPGXVXZJP-UHFFFAOYSA-N
XLogP4.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83945973
5-ethyl-1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83946165
3-butyl-1-methyl-7-propan-2-ylindole-5-carboxylic acid
CID 83945764
1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83945413
3-butyl-5-methyl-1-propan-2-ylindole-6-carboxylic acid
CID 83963529
3,7-dimethyl-1-propylindole-5-carboxylic acid
CID 83945963
3-butyl-1,5-di(propan-2-yl)indole-7-carboxylic acid
CID 83946264
1-ethyl-2,7-dimethyl-3-propan-2-ylindole-5-carboxylic acid
CID 83964287
1,3-bis(2-aminoethyl)-7-methylindole-5-carboxylic acid
CID 83946020
1-butyl-7-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83945985
1,6-dimethyl-3-propylindole-5-carboxylic acid
CID 83963400
1-(3-aminopropyl)-2-methyl-7-propan-2-yl-3-propylindole-5-carboxylic acid
CID 83964163

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid?
The IUPAC name of 7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid (CID 83945974) is 7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid.
What is the SMILES notation for 7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid?
The canonical SMILES for 7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid is CCCc1cn(C(C)C)c2c(C)cc(C(=O)O)cc12.
What is the InChIKey of 7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid?
The InChIKey is YSLSNTPGXVXZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-6-12-9-17(10(2)3)15-11(4)7-13(16(18)19)8-14(12)15/h7-10H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid?
7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-propan-2-yl-3-propylindole-5-carboxylic acid is sourced from PubChem (CID 83945974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).