4-butan-2-yl-3-methyl-1H-indole

C13H17N — CID 123926805

IUPAC4-butan-2-yl-3-methyl-1H-indole
SMILESCCC(C)c1cccc2[nH]cc(C)c12
InChIInChI=1S/C13H17N/c1-4-9(2)11-6-5-7-12-13(11)10(3)8-14-12/h5-9,14H,4H2,1-3H3
InChIKeyOEISOMISZSTOJK-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.99
Rot. Bonds2

About 4-butan-2-yl-3-methyl-1H-indole

4-butan-2-yl-3-methyl-1H-indole (PubChem CID 123926805) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 4-butan-2-yl-3-methyl-1H-indole.

Molecular Properties

Compound Name4-butan-2-yl-3-methyl-1H-indole
PubChem CID123926805
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name4-butan-2-yl-3-methyl-1H-indole
SMILESCCC(C)c1cccc2[nH]cc(C)c12
InChIInChI=1S/C13H17N/c1-4-9(2)11-6-5-7-12-13(11)10(3)8-14-12/h5-9,14H,4H2,1-3H3
InChIKeyOEISOMISZSTOJK-UHFFFAOYSA-N
XLogP3.99
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

3-methyl-4-propan-2-yl-1H-indole
CID 142488673
4-methyl-3-propan-2-yl-1H-indole
CID 123915873
3,4-dimethyl-1H-indole;ethane
CID 143293593
4-iodo-3-methyl-1H-indole
CID 126755505
1-(4-methyl-1H-indol-3-yl)ethanamine
CID 82598720
4-butan-2-yl-1H-indole;ethane
CID 143835108
2-(3-bromo-1H-indol-4-yl)propan-1-amine
CID 83900751
4-bromo-3-methyl-1H-indole
CID 52987704
2-[(3-butan-2-yl-1H-indol-4-yl)oxy]acetic acid
CID 71737103
N,N,3-trimethyl-1H-indol-4-amine
CID 71336754
1-[(2R)-butan-2-yl]-3-fluoro-2-methylbenzene
CID 139403065
(1S)-1-(4-fluoro-1H-indol-3-yl)propan-1-ol
CID 82793918

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-methyl-1H-indole?
The IUPAC name of 4-butan-2-yl-3-methyl-1H-indole (CID 123926805) is 4-butan-2-yl-3-methyl-1H-indole.
What is the SMILES notation for 4-butan-2-yl-3-methyl-1H-indole?
The canonical SMILES for 4-butan-2-yl-3-methyl-1H-indole is CCC(C)c1cccc2[nH]cc(C)c12.
What is the InChIKey of 4-butan-2-yl-3-methyl-1H-indole?
The InChIKey is OEISOMISZSTOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-4-9(2)11-6-5-7-12-13(11)10(3)8-14-12/h5-9,14H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-3-methyl-1H-indole?
4-butan-2-yl-3-methyl-1H-indole has a molecular weight of 187.29 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-methyl-1H-indole is sourced from PubChem (CID 123926805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).