9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate

C26H20N4O4 — CID 170461887

IUPAC9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1[nH]nc2cc([N+](=O)[O-])ccc12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20N4O4/c31-26(34-16-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23)27-14-6-5-11-24-22-13-12-17(30(32)33)15-25(22)29-28-24/h1-4,7-10,12-13,15,23H,6,14,16H2,(H,27,31)(H,28,29)
InChIKeyXDSMWVBWJKLUGC-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.75
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate (PubChem CID 170461887) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate
PubChem CID170461887
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1[nH]nc2cc([N+](=O)[O-])ccc12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H20N4O4/c31-26(34-16-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23)27-14-6-5-11-24-22-13-12-17(30(32)33)15-25(22)29-28-24/h1-4,7-10,12-13,15,23H,6,14,16H2,(H,27,31)(H,28,29)
InChIKeyXDSMWVBWJKLUGC-UHFFFAOYSA-N
XLogP4.75
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(6-nitro-2H-indazol-3-yl)butyl]carbamate
CID 171887794
9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170460360
9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460713
9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate
CID 170460866
9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461414
methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate
CID 170461687
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461430
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate
CID 170460911
9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461204
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170461174

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate (CID 170461887) is 9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1[nH]nc2cc([N+](=O)[O-])ccc12)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate?
The InChIKey is XDSMWVBWJKLUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c31-26(34-16-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23)27-14-6-5-11-24-22-13-12-17(30(32)33)15-25(22)29-28-24/h1-4,7-10,12-13,15,23H,6,14,16H2,(H,27,31)(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate has a molecular weight of 452.47 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).