1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C25H31BN2O4 — CID 99865061

IUPAC1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3c(cnn3[C@@H]3CCCCO3)c2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C25H31BN2O4/c1-24(2)25(3,4)32-26(31-24)20-13-14-21-19(16-27-28(21)22-12-8-9-15-29-22)23(20)30-17-18-10-6-5-7-11-18/h5-7,10-11,13-14,16,22H,8-9,12,15,17H2,1-4H3/t22-/m0/s1
InChIKeyKTRMHEHBGJSTRM-QFIPXVFZSA-N
MW434.35 g/mol
LogP4.61
Rot. Bonds5

About 1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 99865061) has the molecular formula C25H31BN2O4 and a molecular weight of 434.35 g/mol. Its IUPAC name is 1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID99865061
Molecular FormulaC25H31BN2O4
Molecular Weight434.35 g/mol
Exact Mass434.24
IUPAC Name1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3c(cnn3[C@@H]3CCCCO3)c2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C25H31BN2O4/c1-24(2)25(3,4)32-26(31-24)20-13-14-21-19(16-27-28(21)22-12-8-9-15-29-22)23(20)30-17-18-10-6-5-7-11-18/h5-7,10-11,13-14,16,22H,8-9,12,15,17H2,1-4H3/t22-/m0/s1
InChIKeyKTRMHEHBGJSTRM-QFIPXVFZSA-N
XLogP4.61
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 171465789
5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole
CID 164535354
5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 164534746
benzyl N-[[1-(oxan-2-yl)indazole-4-carbonyl]amino]carbamate
CID 155167792
5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 168837634
5-bromo-4-(2-chloroethoxy)-1-(oxan-2-yl)indazole
CID 23134542
5-benzyl-1-(oxan-2-yl)indazole
CID 156734105
3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 169231053
1-(oxan-2-yl)-5-(oxan-2-yloxy)-4-propoxyindazole
CID 69434566
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole
CID 140874193
6-chloro-1-(oxan-2-yl)-4-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]indazole
CID 154696809

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 99865061) is 1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2ccc3c(cnn3[C@@H]3CCCCO3)c2OCc2ccccc2)OC1(C)C.
What is the InChIKey of 1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is KTRMHEHBGJSTRM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31BN2O4/c1-24(2)25(3,4)32-26(31-24)20-13-14-21-19(16-27-28(21)22-12-8-9-15-29-22)23(20)30-17-18-10-6-5-7-11-18/h5-7,10-11,13-14,16,22H,8-9,12,15,17H2,1-4H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 434.35 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 99865061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).