9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate

C28H22N2O3 — CID 170461522

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate
SMILESO=Cc1c[nH]c2cccc(C#CCCNC(=O)OCC3c4ccccc4-c4ccccc43)c12
InChIInChI=1S/C28H22N2O3/c31-17-20-16-30-26-14-7-9-19(27(20)26)8-5-6-15-29-28(32)33-18-25-23-12-3-1-10-21(23)22-11-2-4-13-24(22)25/h1-4,7,9-14,16-17,25,30H,6,15,18H2,(H,29,32)
InChIKeyJDTDBTBBDFARDA-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.26
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate (PubChem CID 170461522) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate
PubChem CID170461522
Molecular FormulaC28H22N2O3
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate
SMILESO=Cc1c[nH]c2cccc(C#CCCNC(=O)OCC3c4ccccc4-c4ccccc43)c12
InChIInChI=1S/C28H22N2O3/c31-17-20-16-30-26-14-7-9-19(27(20)26)8-5-6-15-29-28(32)33-18-25-23-12-3-1-10-21(23)22-11-2-4-13-24(22)25/h1-4,7,9-14,16-17,25,30H,6,15,18H2,(H,29,32)
InChIKeyJDTDBTBBDFARDA-UHFFFAOYSA-N
XLogP5.26
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate
CID 170460629
(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170461292
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
CID 170461696
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate
CID 170460492
9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170460885
9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170461022
9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461003
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460830
9H-fluoren-9-ylmethyl N-[4-(2-formyl-3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170461343

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate (CID 170461522) is 9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate is O=Cc1c[nH]c2cccc(C#CCCNC(=O)OCC3c4ccccc4-c4ccccc43)c12.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate?
The InChIKey is JDTDBTBBDFARDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3/c31-17-20-16-30-26-14-7-9-19(27(20)26)8-5-6-15-29-28(32)33-18-25-23-12-3-1-10-21(23)22-11-2-4-13-24(22)25/h1-4,7,9-14,16-17,25,30H,6,15,18H2,(H,29,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate has a molecular weight of 434.50 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(3-formyl-1H-indol-4-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).