4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline

C15H10BrCl3N2 — CID 107787827

IUPAC4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline
SMILESClc1c(Br)ccc(NCc2[nH]c3ccccc3c2Cl)c1Cl
InChIInChI=1S/C15H10BrCl3N2/c16-9-5-6-11(15(19)14(9)18)20-7-12-13(17)8-3-1-2-4-10(8)21-12/h1-6,20-21H,7H2
InChIKeyZHUCSAVHXALFBC-UHFFFAOYSA-N
MW404.52 g/mol
LogP6.50
Rot. Bonds3

About 4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline

4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline (PubChem CID 107787827) has the molecular formula C15H10BrCl3N2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline
PubChem CID107787827
Molecular FormulaC15H10BrCl3N2
Molecular Weight404.52 g/mol
Exact Mass401.91
IUPAC Name4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline
SMILESClc1c(Br)ccc(NCc2[nH]c3ccccc3c2Cl)c1Cl
InChIInChI=1S/C15H10BrCl3N2/c16-9-5-6-11(15(19)14(9)18)20-7-12-13(17)8-3-1-2-4-10(8)21-12/h1-6,20-21H,7H2
InChIKeyZHUCSAVHXALFBC-UHFFFAOYSA-N
XLogP6.50
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline (CID 107787827) is 4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline is Clc1c(Br)ccc(NCc2[nH]c3ccccc3c2Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline?
The InChIKey is ZHUCSAVHXALFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl3N2/c16-9-5-6-11(15(19)14(9)18)20-7-12-13(17)8-3-1-2-4-10(8)21-12/h1-6,20-21H,7H2.
What are the key properties of 4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline has a molecular weight of 404.52 g/mol, XLogP of 6.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(3-chloro-1H-indol-2-yl)methyl]aniline is sourced from PubChem (CID 107787827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).