2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C28H24ClN3O2 — CID 23806672

IUPAC2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCc3ccccc32)c2ccccc21
InChIInChI=1S/C28H24ClN3O2/c1-2-31-18-20(21-10-5-8-14-26(21)31)17-24(30-27(33)22-11-4-6-12-23(22)29)28(34)32-16-15-19-9-3-7-13-25(19)32/h3-14,17-18H,2,15-16H2,1H3,(H,30,33)/b24-17-
InChIKeyIBSOZXBIKSNDNQ-ULJHMMPZSA-N
MW469.97 g/mol
LogP5.67
Rot. Bonds5

About 2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 23806672) has the molecular formula C28H24ClN3O2 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID23806672
Molecular FormulaC28H24ClN3O2
Molecular Weight469.97 g/mol
Exact Mass469.16
IUPAC Name2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCc3ccccc32)c2ccccc21
InChIInChI=1S/C28H24ClN3O2/c1-2-31-18-20(21-10-5-8-14-26(21)31)17-24(30-27(33)22-11-4-6-12-23(22)29)28(34)32-16-15-19-9-3-7-13-25(19)32/h3-14,17-18H,2,15-16H2,1H3,(H,30,33)/b24-17-
InChIKeyIBSOZXBIKSNDNQ-ULJHMMPZSA-N
XLogP5.67
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 23806672) is 2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCc3ccccc32)c2ccccc21.
What is the InChIKey of 2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IBSOZXBIKSNDNQ-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H24ClN3O2/c1-2-31-18-20(21-10-5-8-14-26(21)31)17-24(30-27(33)22-11-4-6-12-23(22)29)28(34)32-16-15-19-9-3-7-13-25(19)32/h3-14,17-18H,2,15-16H2,1H3,(H,30,33)/b24-17-.
What are the key properties of 2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 469.97 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 23806672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).