ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate

C23H24BrNO4 — CID 22676836

IUPACethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(Br)c2ccc(OCC3CC3)cc2n1Cc1cccc(OC)c1
InChIInChI=1S/C23H24BrNO4/c1-3-28-23(26)22-21(24)19-10-9-18(29-14-15-7-8-15)12-20(19)25(22)13-16-5-4-6-17(11-16)27-2/h4-6,9-12,15H,3,7-8,13-14H2,1-2H3
InChIKeyAYONDRSRNIMPQN-UHFFFAOYSA-N
MW458.35 g/mol
LogP5.43
Rot. Bonds8

About ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate

ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate (PubChem CID 22676836) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate
PubChem CID22676836
Molecular FormulaC23H24BrNO4
Molecular Weight458.35 g/mol
Exact Mass457.09
IUPAC Nameethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(Br)c2ccc(OCC3CC3)cc2n1Cc1cccc(OC)c1
InChIInChI=1S/C23H24BrNO4/c1-3-28-23(26)22-21(24)19-10-9-18(29-14-15-7-8-15)12-20(19)25(22)13-16-5-4-6-17(11-16)27-2/h4-6,9-12,15H,3,7-8,13-14H2,1-2H3
InChIKeyAYONDRSRNIMPQN-UHFFFAOYSA-N
XLogP5.43
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate (CID 22676836) is ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate is CCOC(=O)c1c(Br)c2ccc(OCC3CC3)cc2n1Cc1cccc(OC)c1.
What is the InChIKey of ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate?
The InChIKey is AYONDRSRNIMPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO4/c1-3-28-23(26)22-21(24)19-10-9-18(29-14-15-7-8-15)12-20(19)25(22)13-16-5-4-6-17(11-16)27-2/h4-6,9-12,15H,3,7-8,13-14H2,1-2H3.
What are the key properties of ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate?
ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate has a molecular weight of 458.35 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 22676836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).