methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate

C14H13BrClNO4 — CID 151537661

IUPACmethyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate
SMILESCOC(=O)CCn1c(C(=O)OC)cc2c(Br)c(Cl)ccc21
InChIInChI=1S/C14H13BrClNO4/c1-20-12(18)5-6-17-10-4-3-9(16)13(15)8(10)7-11(17)14(19)21-2/h3-4,7H,5-6H2,1-2H3
InChIKeyPXUNNWAPWHAECC-UHFFFAOYSA-N
MW374.62 g/mol
LogP3.41
Rot. Bonds4

About methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate

methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate (PubChem CID 151537661) has the molecular formula C14H13BrClNO4 and a molecular weight of 374.62 g/mol. Its IUPAC name is methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate
PubChem CID151537661
Molecular FormulaC14H13BrClNO4
Molecular Weight374.62 g/mol
Exact Mass372.97
IUPAC Namemethyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate
SMILESCOC(=O)CCn1c(C(=O)OC)cc2c(Br)c(Cl)ccc21
InChIInChI=1S/C14H13BrClNO4/c1-20-12(18)5-6-17-10-4-3-9(16)13(15)8(10)7-11(17)14(19)21-2/h3-4,7H,5-6H2,1-2H3
InChIKeyPXUNNWAPWHAECC-UHFFFAOYSA-N
XLogP3.41
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.62
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-methyl-1H-indole-2-carboxylic acid
CID 931711
4-bromo-1-methyl-1H-indole-2-carboxylic acid
CID 17886833
Ethyl 1-benzyl-5-chloro-3-fluoroindole-2-carboxylate
CID 22934704
ethyl 4-bromo-5-chloro-1H-indole-2-carboxylate
CID 145944989
4-bromo-5-chloro-1H-indole-2-carboxylic acid
CID 165605543
Ethyl 5-chloro-1-methyl-1H-indole-2-carboxylate
CID 3911003
Ethyl 5-chloro-1-methyl-3-phenylindole-2-carboxylate
CID 11130803
Ethyl 5-bromo-1-methyl-1H-indole-2-carboxylate
CID 11637730
Ethyl 4-bromo-6-fluoro-2-(methoxycarbonyl)-1H-indole-1-butanoate
CID 21867557
methyl 3-bromo-5-chloro-4-fluoro-1H-indole-2-carboxylate
CID 58475165
1-Benzyl-4-bromo-6-fluoro-1H-indole-2-carboxylic acid methyl ester
CID 59344892
Ethyl 3-bromo-5-chloro-4-fluoro-1-sulfanylindole-2-carboxylate
CID 68223949

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate (CID 151537661) is methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate is COC(=O)CCn1c(C(=O)OC)cc2c(Br)c(Cl)ccc21.
What is the InChIKey of methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate?
The InChIKey is PXUNNWAPWHAECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO4/c1-20-12(18)5-6-17-10-4-3-9(16)13(15)8(10)7-11(17)14(19)21-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate?
methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate has a molecular weight of 374.62 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate is sourced from PubChem (CID 151537661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).