9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate

C26H21N3O2 — CID 170460885

IUPAC9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc2cn[nH]c12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21N3O2/c30-26(27-15-6-5-8-18-9-7-10-19-16-28-29-25(18)19)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-4,7,9-14,16,24H,6,15,17H2,(H,27,30)(H,28,29)
InChIKeyIBADDZJTPGEDCP-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.84
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate (PubChem CID 170460885) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
PubChem CID170460885
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc2cn[nH]c12)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21N3O2/c30-26(27-15-6-5-8-18-9-7-10-19-16-28-29-25(18)19)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-4,7,9-14,16,24H,6,15,17H2,(H,27,30)(H,28,29)
InChIKeyIBADDZJTPGEDCP-UHFFFAOYSA-N
XLogP4.84
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460139
benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170462677
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
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
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375
9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460713
9H-fluoren-9-ylmethyl N-[4-(6-hydrazinyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460536
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
CID 170461696
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461003
9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170460239

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate (CID 170460885) is 9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cccc2cn[nH]c12)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate?
The InChIKey is IBADDZJTPGEDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c30-26(27-15-6-5-8-18-9-7-10-19-16-28-29-25(18)19)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-4,7,9-14,16,24H,6,15,17H2,(H,27,30)(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 4.84, 4 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-(1H-indazol-7-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).