6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole

C14H7BrClN3 — CID 118648778

IUPAC6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole
SMILESClc1cnc(C#Cc2cc3ccc(Br)cc3[nH]2)nc1
InChIInChI=1S/C14H7BrClN3/c15-10-2-1-9-5-12(19-13(9)6-10)3-4-14-17-7-11(16)8-18-14/h1-2,5-8,19H
InChIKeyFOWVQROCMGIWRI-UHFFFAOYSA-N
MW332.59 g/mol
LogP3.77
Rot. Bonds

About 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole

6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole (PubChem CID 118648778) has the molecular formula C14H7BrClN3 and a molecular weight of 332.59 g/mol. Its IUPAC name is 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole.

Molecular Properties

Compound Name6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole
PubChem CID118648778
Molecular FormulaC14H7BrClN3
Molecular Weight332.59 g/mol
Exact Mass330.95
IUPAC Name6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole
SMILESClc1cnc(C#Cc2cc3ccc(Br)cc3[nH]2)nc1
InChIInChI=1S/C14H7BrClN3/c15-10-2-1-9-5-12(19-13(9)6-10)3-4-14-17-7-11(16)8-18-14/h1-2,5-8,19H
InChIKeyFOWVQROCMGIWRI-UHFFFAOYSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.59
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Meridianin D
CID 401171
Meridianin C
CID 10017019
Meridianin F
CID 10044516
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CID 5328392
11-Bromo-5,6,7,8-Tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-B]indol-2-Amine
CID 58221397
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CID 6538777
4-(3-Bromoanilino)indolo[3,2-d]pyrimidine hydrochloride
CID 18184420
4-(7-bromo-1H-indol-3-yl)pyrimidin-2-amine
CID 53361525
4-(5-bromo-1H-indol-3-yl)-5-iodopyrimidin-2-amine
CID 53362378
N-(3-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 57045449
4-(6-Bromoindol-1-yl)pyrimidin-2-amine
CID 71560541

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole?
The IUPAC name of 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole (CID 118648778) is 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole.
What is the SMILES notation for 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole?
The canonical SMILES for 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole is Clc1cnc(C#Cc2cc3ccc(Br)cc3[nH]2)nc1.
What is the InChIKey of 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole?
The InChIKey is FOWVQROCMGIWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClN3/c15-10-2-1-9-5-12(19-13(9)6-10)3-4-14-17-7-11(16)8-18-14/h1-2,5-8,19H.
What are the key properties of 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole?
6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole has a molecular weight of 332.59 g/mol, XLogP of 3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-(5-chloropyrimidin-2-yl)ethynyl]-1H-indole is sourced from PubChem (CID 118648778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).