benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C24H28BN3O4 — CID 170812987

IUPACbenzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cnc3[nH]ccc3c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H28BN3O4/c1-23(2)24(3,4)32-25(31-23)20(13-18-12-19-10-11-26-21(19)27-14-18)15-28-22(29)30-16-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyMZKFZNQMCBGWOD-UHFFFAOYSA-N
MW433.32 g/mol
LogP4.50
Rot. Bonds6

About benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812987) has the molecular formula C24H28BN3O4 and a molecular weight of 433.32 g/mol. Its IUPAC name is benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170812987
Molecular FormulaC24H28BN3O4
Molecular Weight433.32 g/mol
Exact Mass433.22
IUPAC Namebenzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cnc3[nH]ccc3c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H28BN3O4/c1-23(2)24(3,4)32-25(31-23)20(13-18-12-19-10-11-26-21(19)27-14-18)15-28-22(29)30-16-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyMZKFZNQMCBGWOD-UHFFFAOYSA-N
XLogP4.50
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(1H-indol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813001
benzyl N-[3-(6-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813472
benzyl N-[3-(6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812314
benzyl N-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812988
benzyl N-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813471
benzyl N-[3-(5-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812305
benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813493
benzyl N-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813494
5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
CID 170813556
benzyl N-[3-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812982
benzyl N-[3-(5-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812509

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812987) is benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cnc3[nH]ccc3c2)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is MZKFZNQMCBGWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BN3O4/c1-23(2)24(3,4)32-25(31-23)20(13-18-12-19-10-11-26-21(19)27-14-18)15-28-22(29)30-16-17-8-6-5-7-9-17/h5-14H,15-16H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 433.32 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).