(7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole

C13H17N — CID 134224997

IUPAC(7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole
SMILESC=C(CC)C1=C(C)C=C2C=CN[C@H]2C1
InChIInChI=1S/C13H17N/c1-4-9(2)12-8-13-11(5-6-14-13)7-10(12)3/h5-7,13-14H,2,4,8H2,1,3H3/t13-/m0/s1
InChIKeyTYWPNHMCDFBQQY-ZDUSSCGKSA-N
MW187.29 g/mol
LogP3.08
Rot. Bonds2

About (7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole

(7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole (PubChem CID 134224997) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole.

Molecular Properties

Compound Name(7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole
PubChem CID134224997
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole
SMILESC=C(CC)C1=C(C)C=C2C=CN[C@H]2C1
InChIInChI=1S/C13H17N/c1-4-9(2)12-8-13-11(5-6-14-13)7-10(12)3/h5-7,13-14H,2,4,8H2,1,3H3/t13-/m0/s1
InChIKeyTYWPNHMCDFBQQY-ZDUSSCGKSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole?
The IUPAC name of (7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole (CID 134224997) is (7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole.
What is the SMILES notation for (7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole?
The canonical SMILES for (7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole is C=C(CC)C1=C(C)C=C2C=CN[C@H]2C1.
What is the InChIKey of (7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole?
The InChIKey is TYWPNHMCDFBQQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N/c1-4-9(2)12-8-13-11(5-6-14-13)7-10(12)3/h5-7,13-14H,2,4,8H2,1,3H3/t13-/m0/s1.
What are the key properties of (7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole?
(7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole has a molecular weight of 187.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-6-but-1-en-2-yl-5-methyl-7,7a-dihydro-1H-indole is sourced from PubChem (CID 134224997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).