1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole

C16H21N — CID 123708018

IUPAC1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole
SMILESCC=CC1=C(C)N(C(C)=CC)C2C=CC=CC12
InChIInChI=1S/C16H21N/c1-5-9-14-13(4)17(12(3)6-2)16-11-8-7-10-15(14)16/h5-11,15-16H,1-4H3
InChIKeyFFNODMUVWLVTNM-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.19
Rot. Bonds2

About 1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole

1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole (PubChem CID 123708018) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole.

Molecular Properties

Compound Name1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole
PubChem CID123708018
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole
SMILESCC=CC1=C(C)N(C(C)=CC)C2C=CC=CC12
InChIInChI=1S/C16H21N/c1-5-9-14-13(4)17(12(3)6-2)16-11-8-7-10-15(14)16/h5-11,15-16H,1-4H3
InChIKeyFFNODMUVWLVTNM-UHFFFAOYSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole?
The IUPAC name of 1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole (CID 123708018) is 1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole.
What is the SMILES notation for 1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole?
The canonical SMILES for 1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole is CC=CC1=C(C)N(C(C)=CC)C2C=CC=CC12.
What is the InChIKey of 1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole?
The InChIKey is FFNODMUVWLVTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-5-9-14-13(4)17(12(3)6-2)16-11-8-7-10-15(14)16/h5-11,15-16H,1-4H3.
What are the key properties of 1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole?
1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole has a molecular weight of 227.35 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yl-2-methyl-3-prop-1-enyl-3a,7a-dihydroindole is sourced from PubChem (CID 123708018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).