tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate

C22H25N3O3 — CID 143030901

IUPACtert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(/C(=C/c2ccnc3[nH]ccc23)CO)cc1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(27)25-13-15-4-6-16(7-5-15)18(14-26)12-17-8-10-23-20-19(17)9-11-24-20/h4-12,26H,13-14H2,1-3H3,(H,23,24)(H,25,27)/b18-12+
InChIKeyOQDPZMXLJUXPMY-LDADJPATSA-N
MW379.46 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate (PubChem CID 143030901) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate
PubChem CID143030901
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nametert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(/C(=C/c2ccnc3[nH]ccc23)CO)cc1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(27)25-13-15-4-6-16(7-5-15)18(14-26)12-17-8-10-23-20-19(17)9-11-24-20/h4-12,26H,13-14H2,1-3H3,(H,23,24)(H,25,27)/b18-12+
InChIKeyOQDPZMXLJUXPMY-LDADJPATSA-N
XLogP4.12
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

(Z)-2-[4-(aminomethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-2-en-1-ol
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tert-butyl N-[(1-methylsulfinylpyrrolo[2,3-b]pyridin-4-yl)methyl]carbamate;tert-butyl N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)carbamate;methane
CID 143965265
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CID 86169082
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CID 58930614
tert-butyl N-[[4-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]methyl]carbamate
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tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate (CID 143030901) is tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(/C(=C/c2ccnc3[nH]ccc23)CO)cc1.
What is the InChIKey of tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate?
The InChIKey is OQDPZMXLJUXPMY-LDADJPATSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,3)28-21(27)25-13-15-4-6-16(7-5-15)18(14-26)12-17-8-10-23-20-19(17)9-11-24-20/h4-12,26H,13-14H2,1-3H3,(H,23,24)(H,25,27)/b18-12+.
What are the key properties of tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate has a molecular weight of 379.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(Z)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)prop-1-en-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 143030901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).