[3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone

C20H20BrClN2O — CID 57250038

IUPAC[3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1[nH]c2cc(Cl)ccc2c1NCCCCCBr
InChIInChI=1S/C20H20BrClN2O/c21-11-5-2-6-12-23-18-16-10-9-15(22)13-17(16)24-19(18)20(25)14-7-3-1-4-8-14/h1,3-4,7-10,13,23-24H,2,5-6,11-12H2
InChIKeyAGXPPHBKOUDXAJ-UHFFFAOYSA-N
MW419.75 g/mol
LogP6.03
Rot. Bonds8

About [3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone

[3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone (PubChem CID 57250038) has the molecular formula C20H20BrClN2O and a molecular weight of 419.75 g/mol. Its IUPAC name is [3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone
PubChem CID57250038
Molecular FormulaC20H20BrClN2O
Molecular Weight419.75 g/mol
Exact Mass418.04
IUPAC Name[3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1[nH]c2cc(Cl)ccc2c1NCCCCCBr
InChIInChI=1S/C20H20BrClN2O/c21-11-5-2-6-12-23-18-16-10-9-15(22)13-17(16)24-19(18)20(25)14-7-3-1-4-8-14/h1,3-4,7-10,13,23-24H,2,5-6,11-12H2
InChIKeyAGXPPHBKOUDXAJ-UHFFFAOYSA-N
XLogP6.03
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.75
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone?
The IUPAC name of [3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone (CID 57250038) is [3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone?
The canonical SMILES for [3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone is O=C(c1ccccc1)c1[nH]c2cc(Cl)ccc2c1NCCCCCBr.
What is the InChIKey of [3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone?
The InChIKey is AGXPPHBKOUDXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O/c21-11-5-2-6-12-23-18-16-10-9-15(22)13-17(16)24-19(18)20(25)14-7-3-1-4-8-14/h1,3-4,7-10,13,23-24H,2,5-6,11-12H2.
What are the key properties of [3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone?
[3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone has a molecular weight of 419.75 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromopentylamino)-6-chloro-1H-indol-2-yl]-phenylmethanone is sourced from PubChem (CID 57250038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).