(E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene

C30H29NO3 — CID 143214683

IUPAC(E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene
SMILESC/C(=C\Cn1c(-c2cc3ccccc3o2)cc2c3ccccc3ccc21)CCC(=O)O.C=CC
InChIInChI=1S/C27H23NO3.C3H6/c1-18(10-13-27(29)30)14-15-28-23-12-11-19-6-2-4-8-21(19)22(23)17-24(28)26-16-20-7-3-5-9-25(20)31-26;1-3-2/h2-9,11-12,14,16-17H,10,13,15H2,1H3,(H,29,30);3H,1H2,2H3/b18-14+;
InChIKeyLGTNWPSEBLOCPW-LSJACRKWSA-N
MW451.57 g/mol
LogP8.21
Rot. Bonds6

About (E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene

(E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene (PubChem CID 143214683) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene.

Molecular Properties

Compound Name(E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene
PubChem CID143214683
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name(E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene
SMILESC/C(=C\Cn1c(-c2cc3ccccc3o2)cc2c3ccccc3ccc21)CCC(=O)O.C=CC
InChIInChI=1S/C27H23NO3.C3H6/c1-18(10-13-27(29)30)14-15-28-23-12-11-19-6-2-4-8-21(19)22(23)17-24(28)26-16-20-7-3-5-9-25(20)31-26;1-3-2/h2-9,11-12,14,16-17H,10,13,15H2,1H3,(H,29,30);3H,1H2,2H3/b18-14+;
InChIKeyLGTNWPSEBLOCPW-LSJACRKWSA-N
XLogP8.21
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene?
The IUPAC name of (E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene (CID 143214683) is (E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene.
What is the SMILES notation for (E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene?
The canonical SMILES for (E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene is C/C(=C\Cn1c(-c2cc3ccccc3o2)cc2c3ccccc3ccc21)CCC(=O)O.C=CC.
What is the InChIKey of (E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene?
The InChIKey is LGTNWPSEBLOCPW-LSJACRKWSA-N. The full InChI is InChI=1S/C27H23NO3.C3H6/c1-18(10-13-27(29)30)14-15-28-23-12-11-19-6-2-4-8-21(19)22(23)17-24(28)26-16-20-7-3-5-9-25(20)31-26;1-3-2/h2-9,11-12,14,16-17H,10,13,15H2,1H3,(H,29,30);3H,1H2,2H3/b18-14+;.
What are the key properties of (E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene?
(E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene has a molecular weight of 451.57 g/mol, XLogP of 8.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-(1-benzofuran-2-yl)benzo[e]indol-3-yl]-4-methylhex-4-enoic acid;prop-1-ene is sourced from PubChem (CID 143214683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).