9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C32H34BN3O4 — CID 170811406

IUPAC9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCn1ncc2ccc(C=C(CNC(=O)OCC3c4ccccc4-c4ccccc43)B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C32H34BN3O4/c1-31(2)32(3,4)40-33(39-31)23(16-21-14-15-22-18-35-36(5)29(22)17-21)19-34-30(37)38-20-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28/h6-18,28H,19-20H2,1-5H3,(H,34,37)
InChIKeyIJOUCHWVCCVORR-UHFFFAOYSA-N
MW535.45 g/mol
LogP6.13
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811406) has the molecular formula C32H34BN3O4 and a molecular weight of 535.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170811406
Molecular FormulaC32H34BN3O4
Molecular Weight535.45 g/mol
Exact Mass535.26
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCn1ncc2ccc(C=C(CNC(=O)OCC3c4ccccc4-c4ccccc43)B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C32H34BN3O4/c1-31(2)32(3,4)40-33(39-31)23(16-21-14-15-22-18-35-36(5)29(22)17-21)19-34-30(37)38-20-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28/h6-18,28H,19-20H2,1-5H3,(H,34,37)
InChIKeyIJOUCHWVCCVORR-UHFFFAOYSA-N
XLogP6.13
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(3,4-diaminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810894
9H-fluoren-9-ylmethyl N-[3-(4-chloro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810740
9H-fluoren-9-ylmethyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811846
9H-fluoren-9-ylmethyl N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810738
9H-fluoren-9-ylmethyl N-[3-(3-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810621
9H-fluoren-9-ylmethyl N-[3-(1-propan-2-ylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810875
9H-fluoren-9-ylmethyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810792
9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 170811586
9H-fluoren-9-ylmethyl N-[3-(4-cyano-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811336
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid
CID 170811303
9H-fluoren-9-ylmethyl N-[3-[3-methyl-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811661
9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811306

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811406) is 9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cn1ncc2ccc(C=C(CNC(=O)OCC3c4ccccc4-c4ccccc43)B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is IJOUCHWVCCVORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BN3O4/c1-31(2)32(3,4)40-33(39-31)23(16-21-14-15-22-18-35-36(5)29(22)17-21)19-34-30(37)38-20-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28/h6-18,28H,19-20H2,1-5H3,(H,34,37).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 535.45 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).