methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate

C23H21NO4 — CID 46867308

IUPACmethyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate
SMILESC#CCCc1c(C(=O)OC)c2cc(OC(C)=O)c3ccccc3c2n1CC=C
InChIInChI=1S/C23H21NO4/c1-5-7-12-19-21(23(26)27-4)18-14-20(28-15(3)25)16-10-8-9-11-17(16)22(18)24(19)13-6-2/h1,6,8-11,14H,2,7,12-13H2,3-4H3
InChIKeyMBBPGFPYQUXQKY-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.26
Rot. Bonds6

About methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate

methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate (PubChem CID 46867308) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate
PubChem CID46867308
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Namemethyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate
SMILESC#CCCc1c(C(=O)OC)c2cc(OC(C)=O)c3ccccc3c2n1CC=C
InChIInChI=1S/C23H21NO4/c1-5-7-12-19-21(23(26)27-4)18-14-20(28-15(3)25)16-10-8-9-11-17(16)22(18)24(19)13-6-2/h1,6,8-11,14H,2,7,12-13H2,3-4H3
InChIKeyMBBPGFPYQUXQKY-UHFFFAOYSA-N
XLogP4.26
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate?
The IUPAC name of methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate (CID 46867308) is methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate?
The canonical SMILES for methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate is C#CCCc1c(C(=O)OC)c2cc(OC(C)=O)c3ccccc3c2n1CC=C.
What is the InChIKey of methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate?
The InChIKey is MBBPGFPYQUXQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-5-7-12-19-21(23(26)27-4)18-14-20(28-15(3)25)16-10-8-9-11-17(16)22(18)24(19)13-6-2/h1,6,8-11,14H,2,7,12-13H2,3-4H3.
What are the key properties of methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate?
methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-2-but-3-ynyl-1-prop-2-enylbenzo[g]indole-3-carboxylate is sourced from PubChem (CID 46867308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).