ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate

C18H22BrClN2O4 — CID 90036901

IUPACethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)cc(Br)c2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrClN2O4/c1-5-25-16(23)14-9-11-8-12(20)10-13(19)15(11)22(14)7-6-21-17(24)26-18(2,3)4/h8-10H,5-7H2,1-4H3,(H,21,24)
InChIKeyRYEZMULIPMQXSN-UHFFFAOYSA-N
MW445.74 g/mol
LogP4.76
Rot. Bonds5

About ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate

ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate (PubChem CID 90036901) has the molecular formula C18H22BrClN2O4 and a molecular weight of 445.74 g/mol. Its IUPAC name is ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
PubChem CID90036901
Molecular FormulaC18H22BrClN2O4
Molecular Weight445.74 g/mol
Exact Mass444.05
IUPAC Nameethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)cc(Br)c2n1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrClN2O4/c1-5-25-16(23)14-9-11-8-12(20)10-13(19)15(11)22(14)7-6-21-17(24)26-18(2,3)4/h8-10H,5-7H2,1-4H3,(H,21,24)
InChIKeyRYEZMULIPMQXSN-UHFFFAOYSA-N
XLogP4.76
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.74
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate?
The IUPAC name of ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate (CID 90036901) is ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate is CCOC(=O)c1cc2cc(Cl)cc(Br)c2n1CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate?
The InChIKey is RYEZMULIPMQXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrClN2O4/c1-5-25-16(23)14-9-11-8-12(20)10-13(19)15(11)22(14)7-6-21-17(24)26-18(2,3)4/h8-10H,5-7H2,1-4H3,(H,21,24).
What are the key properties of ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate?
ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate has a molecular weight of 445.74 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate is sourced from PubChem (CID 90036901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).