ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate

C23H23NO3 — CID 177232598

IUPACethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3=CCCCc4cc(OC)ccc43)ccc2[nH]1
InChIInChI=1S/C23H23NO3/c1-3-27-23(25)22-14-17-12-16(8-11-21(17)24-22)19-7-5-4-6-15-13-18(26-2)9-10-20(15)19/h7-14,24H,3-6H2,1-2H3
InChIKeyNHIHSKVZTXBMFL-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.12
Rot. Bonds4

About ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate

ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate (PubChem CID 177232598) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate
PubChem CID177232598
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Nameethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3=CCCCc4cc(OC)ccc43)ccc2[nH]1
InChIInChI=1S/C23H23NO3/c1-3-27-23(25)22-14-17-12-16(8-11-21(17)24-22)19-7-5-4-6-15-13-18(26-2)9-10-20(15)19/h7-14,24H,3-6H2,1-2H3
InChIKeyNHIHSKVZTXBMFL-UHFFFAOYSA-N
XLogP5.12
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate (CID 177232598) is ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(C3=CCCCc4cc(OC)ccc43)ccc2[nH]1.
What is the InChIKey of ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate?
The InChIKey is NHIHSKVZTXBMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-3-27-23(25)22-14-17-12-16(8-11-21(17)24-22)19-7-5-4-6-15-13-18(26-2)9-10-20(15)19/h7-14,24H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate?
ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 177232598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).