2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide

C22H23ClN4O4 — CID 4505298

IUPAC2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide
SMILESCOc1ccc2c(c1)c(/N=N/C(=O)CCNC(=O)c1ccccc1Cl)c(O)n2C(C)C
InChIInChI=1S/C22H23ClN4O4/c1-13(2)27-18-9-8-14(31-3)12-16(18)20(22(27)30)26-25-19(28)10-11-24-21(29)15-6-4-5-7-17(15)23/h4-9,12-13,30H,10-11H2,1-3H3,(H,24,29)/b26-25+
InChIKeyAHXMJSNQBOAAOG-OCEACIFDSA-N
MW442.90 g/mol
LogP5.02
Rot. Bonds7

About 2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide

2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide (PubChem CID 4505298) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide
PubChem CID4505298
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide
SMILESCOc1ccc2c(c1)c(/N=N/C(=O)CCNC(=O)c1ccccc1Cl)c(O)n2C(C)C
InChIInChI=1S/C22H23ClN4O4/c1-13(2)27-18-9-8-14(31-3)12-16(18)20(22(27)30)26-25-19(28)10-11-24-21(29)15-6-4-5-7-17(15)23/h4-9,12-13,30H,10-11H2,1-3H3,(H,24,29)/b26-25+
InChIKeyAHXMJSNQBOAAOG-OCEACIFDSA-N
XLogP5.02
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide (CID 4505298) is 2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide is COc1ccc2c(c1)c(/N=N/C(=O)CCNC(=O)c1ccccc1Cl)c(O)n2C(C)C.
What is the InChIKey of 2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide?
The InChIKey is AHXMJSNQBOAAOG-OCEACIFDSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-13(2)27-18-9-8-14(31-3)12-16(18)20(22(27)30)26-25-19(28)10-11-24-21(29)15-6-4-5-7-17(15)23/h4-9,12-13,30H,10-11H2,1-3H3,(H,24,29)/b26-25+.
What are the key properties of 2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide?
2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide has a molecular weight of 442.90 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 4505298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).