(E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one

C24H22ClNO3 — CID 18401039

IUPAC(E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccccc1C/C=C/C(=O)N1CC(CCl)c2c1cc1ccccc1c2O
InChIInChI=1S/C24H22ClNO3/c1-29-21-11-5-3-7-16(21)9-6-12-22(27)26-15-18(14-25)23-20(26)13-17-8-2-4-10-19(17)24(23)28/h2-8,10-13,18,28H,9,14-15H2,1H3/b12-6+
InChIKeyOSBIJFIFKHSGNX-WUXMJOGZSA-N
MW407.90 g/mol
LogP5.02
Rot. Bonds5

About (E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one

(E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one (PubChem CID 18401039) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is (E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one
PubChem CID18401039
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Name(E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccccc1C/C=C/C(=O)N1CC(CCl)c2c1cc1ccccc1c2O
InChIInChI=1S/C24H22ClNO3/c1-29-21-11-5-3-7-16(21)9-6-12-22(27)26-15-18(14-25)23-20(26)13-17-8-2-4-10-19(17)24(23)28/h2-8,10-13,18,28H,9,14-15H2,1H3/b12-6+
InChIKeyOSBIJFIFKHSGNX-WUXMJOGZSA-N
XLogP5.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one?
The IUPAC name of (E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one (CID 18401039) is (E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one is COc1ccccc1C/C=C/C(=O)N1CC(CCl)c2c1cc1ccccc1c2O.
What is the InChIKey of (E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one?
The InChIKey is OSBIJFIFKHSGNX-WUXMJOGZSA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-29-21-11-5-3-7-16(21)9-6-12-22(27)26-15-18(14-25)23-20(26)13-17-8-2-4-10-19(17)24(23)28/h2-8,10-13,18,28H,9,14-15H2,1H3/b12-6+.
What are the key properties of (E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one?
(E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one has a molecular weight of 407.90 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indol-1-yl]-4-(2-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 18401039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).