N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline

C18H19BrN2 — CID 63505677

IUPACN-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCn2c(C)c(Br)c3ccccc32)cc1
InChIInChI=1S/C18H19BrN2/c1-13-7-9-15(10-8-13)20-11-12-21-14(2)18(19)16-5-3-4-6-17(16)21/h3-10,20H,11-12H2,1-2H3
InChIKeyLDXWOUUQWFNPSE-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.13
Rot. Bonds4

About N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline

N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline (PubChem CID 63505677) has the molecular formula C18H19BrN2 and a molecular weight of 343.27 g/mol. Its IUPAC name is N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline.

Molecular Properties

Compound NameN-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline
PubChem CID63505677
Molecular FormulaC18H19BrN2
Molecular Weight343.27 g/mol
Exact Mass342.07
IUPAC NameN-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCn2c(C)c(Br)c3ccccc32)cc1
InChIInChI=1S/C18H19BrN2/c1-13-7-9-15(10-8-13)20-11-12-21-14(2)18(19)16-5-3-4-6-17(16)21/h3-10,20H,11-12H2,1-2H3
InChIKeyLDXWOUUQWFNPSE-UHFFFAOYSA-N
XLogP5.13
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline?
The IUPAC name of N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline (CID 63505677) is N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline.
What is the SMILES notation for N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline?
The canonical SMILES for N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline is Cc1ccc(NCCn2c(C)c(Br)c3ccccc32)cc1.
What is the InChIKey of N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline?
The InChIKey is LDXWOUUQWFNPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2/c1-13-7-9-15(10-8-13)20-11-12-21-14(2)18(19)16-5-3-4-6-17(16)21/h3-10,20H,11-12H2,1-2H3.
What are the key properties of N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline?
N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline has a molecular weight of 343.27 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-2-methylindol-1-yl)ethyl]-4-methylaniline is sourced from PubChem (CID 63505677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).