3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate

C36H33N3O4 — CID 145309157

IUPAC3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate
SMILESN#Cc1cc(CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc2c1N(CCCOC(=O)c1ccccc1)CC2
InChIInChI=1S/C36H33N3O4/c37-23-28-22-25(21-27-16-19-39(34(27)28)18-8-20-42-35(40)26-9-2-1-3-10-26)15-17-38-36(41)43-24-33-31-13-6-4-11-29(31)30-12-5-7-14-32(30)33/h1-7,9-14,21-22,33H,8,15-20,24H2,(H,38,41)
InChIKeyBFPMJBVAYOGYSP-UHFFFAOYSA-N
MW571.68 g/mol
LogP6.25
Rot. Bonds10

About 3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate

3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate (PubChem CID 145309157) has the molecular formula C36H33N3O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate.

Molecular Properties

Compound Name3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate
PubChem CID145309157
Molecular FormulaC36H33N3O4
Molecular Weight571.68 g/mol
Exact Mass571.25
IUPAC Name3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate
SMILESN#Cc1cc(CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc2c1N(CCCOC(=O)c1ccccc1)CC2
InChIInChI=1S/C36H33N3O4/c37-23-28-22-25(21-27-16-19-39(34(27)28)18-8-20-42-35(40)26-9-2-1-3-10-26)15-17-38-36(41)43-24-33-31-13-6-4-11-29(31)30-12-5-7-14-32(30)33/h1-7,9-14,21-22,33H,8,15-20,24H2,(H,38,41)
InChIKeyBFPMJBVAYOGYSP-UHFFFAOYSA-N
XLogP6.25
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2-acetamidoethyl)-7-formyl-2,3-dihydroindol-1-yl]propyl benzoate
CID 145309128
3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70832900
5-(2-aminoethyl)-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676189
ethane;1-(3-ethoxypropyl)-5-(2-oxopropyl)-2,3-dihydroindole-7-carbonitrile
CID 144676200
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-enyl]carbamate
CID 170491949
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170492640
9H-fluoren-9-ylmethyl N-[4-(3-cyano-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170492335
9H-fluoren-9-ylmethyl N-[3-(3-aminopropoxy)propyl]carbamate
CID 142240422
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547

Frequently Asked Questions

What is the IUPAC name of 3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The IUPAC name of 3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate (CID 145309157) is 3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate.
What is the SMILES notation for 3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The canonical SMILES for 3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate is N#Cc1cc(CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc2c1N(CCCOC(=O)c1ccccc1)CC2.
What is the InChIKey of 3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate?
The InChIKey is BFPMJBVAYOGYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O4/c37-23-28-22-25(21-27-16-19-39(34(27)28)18-8-20-42-35(40)26-9-2-1-3-10-26)15-17-38-36(41)43-24-33-31-13-6-4-11-29(31)30-12-5-7-14-32(30)33/h1-7,9-14,21-22,33H,8,15-20,24H2,(H,38,41).
What are the key properties of 3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate?
3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate has a molecular weight of 571.68 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-cyano-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2,3-dihydroindol-1-yl]propyl benzoate is sourced from PubChem (CID 145309157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).