5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide

C25H21N3O3 — CID 135280471

IUPAC5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide
SMILESC=CC(=O)N1CC(n2ccc3c(C(N)=O)c(-c4cc(O)cc5ccccc45)ccc32)C1
InChIInChI=1S/C25H21N3O3/c1-2-23(30)27-13-16(14-27)28-10-9-20-22(28)8-7-19(24(20)25(26)31)21-12-17(29)11-15-5-3-4-6-18(15)21/h2-12,16,29H,1,13-14H2,(H2,26,31)
InChIKeyMEZIRRNSZUVHJI-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.84
Rot. Bonds4

About 5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide

5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide (PubChem CID 135280471) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide
PubChem CID135280471
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide
SMILESC=CC(=O)N1CC(n2ccc3c(C(N)=O)c(-c4cc(O)cc5ccccc45)ccc32)C1
InChIInChI=1S/C25H21N3O3/c1-2-23(30)27-13-16(14-27)28-10-9-20-22(28)8-7-19(24(20)25(26)31)21-12-17(29)11-15-5-3-4-6-18(15)21/h2-12,16,29H,1,13-14H2,(H2,26,31)
InChIKeyMEZIRRNSZUVHJI-UHFFFAOYSA-N
XLogP3.84
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135280404
2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide
CID 167076127
1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 135279102
1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135275353
6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
CID 166816496
4-fluoro-7-[(3-hydroxynaphthalen-1-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134413803
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-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 151723731
6-naphthalen-1-yl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492515
6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]-1,4-benzoxazin-3-one
CID 146247939

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide?
The IUPAC name of 5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide (CID 135280471) is 5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide.
What is the SMILES notation for 5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide?
The canonical SMILES for 5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide is C=CC(=O)N1CC(n2ccc3c(C(N)=O)c(-c4cc(O)cc5ccccc45)ccc32)C1.
What is the InChIKey of 5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide?
The InChIKey is MEZIRRNSZUVHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-2-23(30)27-13-16(14-27)28-10-9-20-22(28)8-7-19(24(20)25(26)31)21-12-17(29)11-15-5-3-4-6-18(15)21/h2-12,16,29H,1,13-14H2,(H2,26,31).
What are the key properties of 5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide?
5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxynaphthalen-1-yl)-1-(1-prop-2-enoylazetidin-3-yl)indole-4-carboxamide is sourced from PubChem (CID 135280471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).