ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate

C14H12BrCl2NO2 — CID 170426679

IUPACethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate
SMILESCCOC(=O)C1CCn2c1cc1c(Br)cc(Cl)c(Cl)c12
InChIInChI=1S/C14H12BrCl2NO2/c1-2-20-14(19)7-3-4-18-11(7)5-8-9(15)6-10(16)12(17)13(8)18/h5-7H,2-4H2,1H3
InChIKeyTUPAASPCCODPHG-UHFFFAOYSA-N
MW377.07 g/mol
LogP4.76
Rot. Bonds2

About ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate

ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate (PubChem CID 170426679) has the molecular formula C14H12BrCl2NO2 and a molecular weight of 377.07 g/mol. Its IUPAC name is ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate
PubChem CID170426679
Molecular FormulaC14H12BrCl2NO2
Molecular Weight377.07 g/mol
Exact Mass374.94
IUPAC Nameethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate
SMILESCCOC(=O)C1CCn2c1cc1c(Br)cc(Cl)c(Cl)c12
InChIInChI=1S/C14H12BrCl2NO2/c1-2-20-14(19)7-3-4-18-11(7)5-8-9(15)6-10(16)12(17)13(8)18/h5-7H,2-4H2,1H3
InChIKeyTUPAASPCCODPHG-UHFFFAOYSA-N
XLogP4.76
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.07
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 13077382
ethyl 6-methyl-5-(1-methyl-5-propan-2-ylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70410426
ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate
CID 67937102
ethyl 1-bromo-10-(4-chlorophenyl)sulfanyl-3-fluoro-9-oxo-7,8-dihydro-6H-pyrido[1,2-a]indole-8-carboxylate
CID 58760777
pentyl 6-chloro-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 20528165
ethyl 8-chloro-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 170903403
ethyl (1S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 70500088
9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbothiohydrazide
CID 170427752
ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006019
ethyl 1-(2-bromo-5-chlorobenzoyl)piperidine-4-carboxylate
CID 78849118
ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
CID 167483271
ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 55544338

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate (CID 170426679) is ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate is CCOC(=O)C1CCn2c1cc1c(Br)cc(Cl)c(Cl)c12.
What is the InChIKey of ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate?
The InChIKey is TUPAASPCCODPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO2/c1-2-20-14(19)7-3-4-18-11(7)5-8-9(15)6-10(16)12(17)13(8)18/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate?
ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate has a molecular weight of 377.07 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-7,8-dichloro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-3-carboxylate is sourced from PubChem (CID 170426679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).