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

C24H30BN3O4 — CID 170812988

IUPACbenzyl 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
SMILESCC1(C)OB(C(=Cc2cnc3c(c2)CCN3)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H30BN3O4/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/h5-9,12-14H,10-11,15-16H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyFWHRAJGDPZVLHD-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.99
Rot. Bonds6

About 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

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 (PubChem CID 170812988) has the molecular formula C24H30BN3O4 and a molecular weight of 435.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID170812988
Molecular FormulaC24H30BN3O4
Molecular Weight435.33 g/mol
Exact Mass435.23
IUPAC Namebenzyl 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
SMILESCC1(C)OB(C(=Cc2cnc3c(c2)CCN3)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H30BN3O4/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/h5-9,12-14H,10-11,15-16H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyFWHRAJGDPZVLHD-UHFFFAOYSA-N
XLogP3.99
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814617
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-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813745
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-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812777
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-fluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812389
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 170813729
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-(5-amino-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(C(=Cc2cnc3c(c2)CCN3)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is FWHRAJGDPZVLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BN3O4/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/h5-9,12-14H,10-11,15-16H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 435.33 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170812988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).