tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate

C24H25NO5 — CID 101073586

IUPACtert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate
SMILESCOC(=O)c1ccccc1/C=C\c1cn(C(=O)OC(C)(C)C)c2ccc(OC)cc12
InChIInChI=1S/C24H25NO5/c1-24(2,3)30-23(27)25-15-17(20-14-18(28-4)12-13-21(20)25)11-10-16-8-6-7-9-19(16)22(26)29-5/h6-15H,1-5H3/b11-10-
InChIKeyLJIDKGKTTJWKDX-KHPPLWFESA-N
MW407.47 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate

tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate (PubChem CID 101073586) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate
PubChem CID101073586
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Nametert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate
SMILESCOC(=O)c1ccccc1/C=C\c1cn(C(=O)OC(C)(C)C)c2ccc(OC)cc12
InChIInChI=1S/C24H25NO5/c1-24(2,3)30-23(27)25-15-17(20-14-18(28-4)12-13-21(20)25)11-10-16-8-6-7-9-19(16)22(26)29-5/h6-15H,1-5H3/b11-10-
InChIKeyLJIDKGKTTJWKDX-KHPPLWFESA-N
XLogP5.39
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate (CID 101073586) is tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate is COC(=O)c1ccccc1/C=C\c1cn(C(=O)OC(C)(C)C)c2ccc(OC)cc12.
What is the InChIKey of tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate?
The InChIKey is LJIDKGKTTJWKDX-KHPPLWFESA-N. The full InChI is InChI=1S/C24H25NO5/c1-24(2,3)30-23(27)25-15-17(20-14-18(28-4)12-13-21(20)25)11-10-16-8-6-7-9-19(16)22(26)29-5/h6-15H,1-5H3/b11-10-.
What are the key properties of tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate?
tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate is sourced from PubChem (CID 101073586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).