2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid

C11H9BrCl2N2O2 — CID 170426830

IUPAC2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid
SMILESO=C(O)NCCn1ccc2c(Br)cc(Cl)c(Cl)c21
InChIInChI=1S/C11H9BrCl2N2O2/c12-7-5-8(13)9(14)10-6(7)1-3-16(10)4-2-15-11(17)18/h1,3,5,15H,2,4H2,(H,17,18)
InChIKeyUAWYBLINPWVGPZ-UHFFFAOYSA-N
MW352.02 g/mol
LogP3.98
Rot. Bonds3

About 2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid

2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid (PubChem CID 170426830) has the molecular formula C11H9BrCl2N2O2 and a molecular weight of 352.02 g/mol. Its IUPAC name is 2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid.

Molecular Properties

Compound Name2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid
PubChem CID170426830
Molecular FormulaC11H9BrCl2N2O2
Molecular Weight352.02 g/mol
Exact Mass349.92
IUPAC Name2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid
SMILESO=C(O)NCCn1ccc2c(Br)cc(Cl)c(Cl)c21
InChIInChI=1S/C11H9BrCl2N2O2/c12-7-5-8(13)9(14)10-6(7)1-3-16(10)4-2-15-11(17)18/h1,3,5,15H,2,4H2,(H,17,18)
InChIKeyUAWYBLINPWVGPZ-UHFFFAOYSA-N
XLogP3.98
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.02
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-bromo-7-chloroindole-1-carboxylate
CID 153383612
4-Bromo-7-chloroindole-1-carboxylic acid
CID 156310669
2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 169147827
4-Bromo-6,7-dichloro-1H-indole
CID 169197373
Tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
CID 169496927
tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate
CID 170426500
9-Bromo-6,7-dichloro-1,2,3,4-tetrahydropyrazino[1,2-a]indole;hydrochloride
CID 170426777
9-Bromo-6,7-dichloro-1,2,3,4-tetrahydropyrazino[1,2-a]indole
CID 170426778
N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]methanesulfonamide
CID 170426785
1-Bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-amine
CID 170426841
1-Bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-amine
CID 170426876
N-(1-bromo-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl)acetamide
CID 170426962

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid?
The IUPAC name of 2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid (CID 170426830) is 2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid.
What is the SMILES notation for 2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid?
The canonical SMILES for 2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid is O=C(O)NCCn1ccc2c(Br)cc(Cl)c(Cl)c21.
What is the InChIKey of 2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid?
The InChIKey is UAWYBLINPWVGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrCl2N2O2/c12-7-5-8(13)9(14)10-6(7)1-3-16(10)4-2-15-11(17)18/h1,3,5,15H,2,4H2,(H,17,18).
What are the key properties of 2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid?
2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid has a molecular weight of 352.02 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid is sourced from PubChem (CID 170426830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).