1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine

C17H23BrN2S — CID 106039338

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine
SMILESCc1cc2c(n1CCc1ccc(Br)s1)CC(C)(C)CC2N
InChIInChI=1S/C17H23BrN2S/c1-11-8-13-14(19)9-17(2,3)10-15(13)20(11)7-6-12-4-5-16(18)21-12/h4-5,8,14H,6-7,9-10,19H2,1-3H3
InChIKeyZMVURNCXYDHGLQ-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.84
Rot. Bonds3

About 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine

1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine (PubChem CID 106039338) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine
PubChem CID106039338
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine
SMILESCc1cc2c(n1CCc1ccc(Br)s1)CC(C)(C)CC2N
InChIInChI=1S/C17H23BrN2S/c1-11-8-13-14(19)9-17(2,3)10-15(13)20(11)7-6-12-4-5-16(18)21-12/h4-5,8,14H,6-7,9-10,19H2,1-3H3
InChIKeyZMVURNCXYDHGLQ-UHFFFAOYSA-N
XLogP4.84
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine (CID 106039338) is 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine is Cc1cc2c(n1CCc1ccc(Br)s1)CC(C)(C)CC2N.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine?
The InChIKey is ZMVURNCXYDHGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-11-8-13-14(19)9-17(2,3)10-15(13)20(11)7-6-12-4-5-16(18)21-12/h4-5,8,14H,6-7,9-10,19H2,1-3H3.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine?
1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine has a molecular weight of 367.36 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-amine is sourced from PubChem (CID 106039338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).