tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate

C14H15BrCl2N2O2 — CID 170427104

IUPACtert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2c(Br)cc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C14H15BrCl2N2O2/c1-14(2,3)21-13(20)18-6-7-4-8-9(15)5-10(16)11(17)12(8)19-7/h4-5,19H,6H2,1-3H3,(H,18,20)
InChIKeyFHOMGLJZQNRPBB-UHFFFAOYSA-N
MW394.10 g/mol
LogP5.26
Rot. Bonds2

About tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate

tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate (PubChem CID 170427104) has the molecular formula C14H15BrCl2N2O2 and a molecular weight of 394.10 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate
PubChem CID170427104
Molecular FormulaC14H15BrCl2N2O2
Molecular Weight394.10 g/mol
Exact Mass391.97
IUPAC Nametert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2c(Br)cc(Cl)c(Cl)c2[nH]1
InChIInChI=1S/C14H15BrCl2N2O2/c1-14(2,3)21-13(20)18-6-7-4-8-9(15)5-10(16)11(17)12(8)19-7/h4-5,19H,6H2,1-3H3,(H,18,20)
InChIKeyFHOMGLJZQNRPBB-UHFFFAOYSA-N
XLogP5.26
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.10
LogP ≤ 55.26
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 N-[(6-bromo-5-chloro-7-fluoro-1H-indol-2-yl)methyl]carbamate
CID 176232414
(1R)-9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 163227259
9-Bromo-6,7-dichloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-B]indole
CID 169197084
9-bromo-6,7-dichloro-1-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 169197165
tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate
CID 170426500
[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid
CID 170426713
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
2-(4-Bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid
CID 170426830
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 tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate (CID 170427104) is tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2c(Br)cc(Cl)c(Cl)c2[nH]1.
What is the InChIKey of tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate?
The InChIKey is FHOMGLJZQNRPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrCl2N2O2/c1-14(2,3)21-13(20)18-6-7-4-8-9(15)5-10(16)11(17)12(8)19-7/h4-5,19H,6H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate?
tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate has a molecular weight of 394.10 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate is sourced from PubChem (CID 170427104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).