(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one

C25H17NO — CID 122220626

IUPAC(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c[nH]c2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H17NO/c27-24(14-13-19-16-26-23-12-6-5-9-20(19)23)25-21-10-3-1-7-17(21)15-18-8-2-4-11-22(18)25/h1-16,26H/b14-13+
InChIKeyPCVVVLKVRQYPCO-BUHFOSPRSA-N
MW347.42 g/mol
LogP6.37
Rot. Bonds3

About (E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one

(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 122220626) has the molecular formula C25H17NO and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID122220626
Molecular FormulaC25H17NO
Molecular Weight347.42 g/mol
Exact Mass347.13
IUPAC Name(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c[nH]c2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H17NO/c27-24(14-13-19-16-26-23-12-6-5-9-20(19)23)25-21-10-3-1-7-17(21)15-18-8-2-4-11-22(18)25/h1-16,26H/b14-13+
InChIKeyPCVVVLKVRQYPCO-BUHFOSPRSA-N
XLogP6.37
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 85232827
(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
CID 10201508
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 15080381
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
2-(1H-indol-3-yl)ethenyl 3-(1H-indol-3-yl)prop-2-enoate
CID 163135142
3-(6-bromo-1H-indol-3-yl)-1-(1H-indol-2-yl)prop-2-en-1-one
CID 123915501
(E)-3-(1H-indol-3-yl)prop-2-enethioamide
CID 119088775
N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 73338847
(E)-3-(1H-indol-3-yl)-1-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 171349643

Frequently Asked Questions

What is the IUPAC name of (E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one (CID 122220626) is (E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one is O=C(/C=C/c1c[nH]c2ccccc12)c1c2ccccc2cc2ccccc12.
What is the InChIKey of (E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is PCVVVLKVRQYPCO-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H17NO/c27-24(14-13-19-16-26-23-12-6-5-9-20(19)23)25-21-10-3-1-7-17(21)15-18-8-2-4-11-22(18)25/h1-16,26H/b14-13+.
What are the key properties of (E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one?
(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 347.42 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 122220626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).