1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid

C16H22N2O2 — CID 117180923

IUPAC1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
SMILESCC(C)NCc1cc2ccc(C(=O)O)cc2n1C(C)C
InChIInChI=1S/C16H22N2O2/c1-10(2)17-9-14-7-12-5-6-13(16(19)20)8-15(12)18(14)11(3)4/h5-8,10-11,17H,9H2,1-4H3,(H,19,20)
InChIKeyABBDVBWDQUARIW-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.42
Rot. Bonds5

About 1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid

1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid (PubChem CID 117180923) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
PubChem CID117180923
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
SMILESCC(C)NCc1cc2ccc(C(=O)O)cc2n1C(C)C
InChIInChI=1S/C16H22N2O2/c1-10(2)17-9-14-7-12-5-6-13(16(19)20)8-15(12)18(14)11(3)4/h5-8,10-11,17H,9H2,1-4H3,(H,19,20)
InChIKeyABBDVBWDQUARIW-UHFFFAOYSA-N
XLogP3.42
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(cyclopropylamino)methyl]-1-propan-2-ylindole-6-carboxylic acid
CID 117180869
2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 117180896
1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid
CID 117180925
methyl 1,2-di(propan-2-yl)indole-6-carboxylate
CID 164731183
1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid
CID 117177475
1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
CID 117180439
1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
CID 117179185
3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117196091
N-methyl-1-(6-methyl-1-propan-2-ylindol-2-yl)methanamine
CID 117185996
2-(ethylaminomethyl)-1-propan-2-ylindol-6-amine
CID 117180819
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117180916

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid?
The IUPAC name of 1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid (CID 117180923) is 1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid is CC(C)NCc1cc2ccc(C(=O)O)cc2n1C(C)C.
What is the InChIKey of 1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid?
The InChIKey is ABBDVBWDQUARIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10(2)17-9-14-7-12-5-6-13(16(19)20)8-15(12)18(14)11(3)4/h5-8,10-11,17H,9H2,1-4H3,(H,19,20).
What are the key properties of 1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid?
1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid is sourced from PubChem (CID 117180923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).