(E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide

C23H20ClN3O2 — CID 164618996

IUPAC(E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide
SMILESCc1nccc2c1[nH]c1ccc(OCCNC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIInChI=1S/C23H20ClN3O2/c1-15-23-19(10-11-25-15)20-14-18(7-8-21(20)27-23)29-13-12-26-22(28)9-4-16-2-5-17(24)6-3-16/h2-11,14,27H,12-13H2,1H3,(H,26,28)/b9-4+
InChIKeyUCOIYOIDBWNKRD-RUDMXATFSA-N
MW405.89 g/mol
LogP4.89
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide (PubChem CID 164618996) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide
PubChem CID164618996
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide
SMILESCc1nccc2c1[nH]c1ccc(OCCNC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIInChI=1S/C23H20ClN3O2/c1-15-23-19(10-11-25-15)20-14-18(7-8-21(20)27-23)29-13-12-26-22(28)9-4-16-2-5-17(24)6-3-16/h2-11,14,27H,12-13H2,1H3,(H,26,28)/b9-4+
InChIKeyUCOIYOIDBWNKRD-RUDMXATFSA-N
XLogP4.89
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide (CID 164618996) is (E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide is Cc1nccc2c1[nH]c1ccc(OCCNC(=O)/C=C/c3ccc(Cl)cc3)cc12.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide?
The InChIKey is UCOIYOIDBWNKRD-RUDMXATFSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-15-23-19(10-11-25-15)20-14-18(7-8-21(20)27-23)29-13-12-26-22(28)9-4-16-2-5-17(24)6-3-16/h2-11,14,27H,12-13H2,1H3,(H,26,28)/b9-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide has a molecular weight of 405.89 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-[(1-methyl-9H-pyrido[3,4-b]indol-6-yl)oxy]ethyl]prop-2-enamide is sourced from PubChem (CID 164618996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).