ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate

C24H26BrClN2O2 — CID 155377054

IUPACethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(CN2CCCCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C24H26BrClN2O2/c1-2-30-24(29)23-19(16-27-12-8-3-4-9-13-27)18-14-20(25)21(26)15-22(18)28(23)17-10-6-5-7-11-17/h5-7,10-11,14-15H,2-4,8-9,12-13,16H2,1H3
InChIKeyCNCHRTGAFFIGQA-UHFFFAOYSA-N
MW489.84 g/mol
LogP6.60
Rot. Bonds5

About ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate

ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate (PubChem CID 155377054) has the molecular formula C24H26BrClN2O2 and a molecular weight of 489.84 g/mol. Its IUPAC name is ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate
PubChem CID155377054
Molecular FormulaC24H26BrClN2O2
Molecular Weight489.84 g/mol
Exact Mass488.09
IUPAC Nameethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate
SMILESCCOC(=O)c1c(CN2CCCCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C24H26BrClN2O2/c1-2-30-24(29)23-19(16-27-12-8-3-4-9-13-27)18-14-20(25)21(26)15-22(18)28(23)17-10-6-5-7-11-17/h5-7,10-11,14-15H,2-4,8-9,12-13,16H2,1H3
InChIKeyCNCHRTGAFFIGQA-UHFFFAOYSA-N
XLogP6.60
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate?
The IUPAC name of ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate (CID 155377054) is ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate.
What is the SMILES notation for ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate?
The canonical SMILES for ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate is CCOC(=O)c1c(CN2CCCCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate?
The InChIKey is CNCHRTGAFFIGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN2O2/c1-2-30-24(29)23-19(16-27-12-8-3-4-9-13-27)18-14-20(25)21(26)15-22(18)28(23)17-10-6-5-7-11-17/h5-7,10-11,14-15H,2-4,8-9,12-13,16H2,1H3.
What are the key properties of ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate?
ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate has a molecular weight of 489.84 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylate is sourced from PubChem (CID 155377054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).