1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one

C26H22N2O3 — CID 135280404

IUPAC1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2cc3ccc(-c4cc(O)cc5ccccc45)cc3n2C(C)=O)C1
InChIInChI=1S/C26H22N2O3/c1-3-26(31)27-14-20(15-27)25-12-19-9-8-18(11-24(19)28(25)16(2)29)23-13-21(30)10-17-6-4-5-7-22(17)23/h3-13,20,30H,1,14-15H2,2H3
InChIKeyNHCJDROYWALPBC-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.94
Rot. Bonds3

About 1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 135280404) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID135280404
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2cc3ccc(-c4cc(O)cc5ccccc45)cc3n2C(C)=O)C1
InChIInChI=1S/C26H22N2O3/c1-3-26(31)27-14-20(15-27)25-12-19-9-8-18(11-24(19)28(25)16(2)29)23-13-21(30)10-17-6-4-5-7-22(17)23/h3-13,20,30H,1,14-15H2,2H3
InChIKeyNHCJDROYWALPBC-UHFFFAOYSA-N
XLogP4.94
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135275353
1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 151723731
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492528
5-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-indazol-3-one
CID 134413106
7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride
CID 163512901
5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide
CID 135280471
1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one
CID 135271248
1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 135279102
6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one
CID 146247939
2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide
CID 167076127
4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 146330532
1-[3-[4-[bis(ethenyl)amino]-6-(2-ethenyl-5-hydroxy-3-methylphenyl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 142406952

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one (CID 135280404) is 1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2cc3ccc(-c4cc(O)cc5ccccc45)cc3n2C(C)=O)C1.
What is the InChIKey of 1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is NHCJDROYWALPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-3-26(31)27-14-20(15-27)25-12-19-9-8-18(11-24(19)28(25)16(2)29)23-13-21(30)10-17-6-4-5-7-22(17)23/h3-13,20,30H,1,14-15H2,2H3.
What are the key properties of 1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 410.47 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135280404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).