tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate

C18H21N3O2 — CID 178023575

IUPACtert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CC#Cc2cnc3[nH]ccc3c2)CC1
InChIInChI=1S/C18H21N3O2/c1-17(2,3)23-16(22)21-18(8-9-18)7-4-5-13-11-14-6-10-19-15(14)20-12-13/h6,10-12H,7-9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyRGKPFZUWPKSDMV-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate

tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate (PubChem CID 178023575) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate
PubChem CID178023575
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Nametert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CC#Cc2cnc3[nH]ccc3c2)CC1
InChIInChI=1S/C18H21N3O2/c1-17(2,3)23-16(22)21-18(8-9-18)7-4-5-13-11-14-6-10-19-15(14)20-12-13/h6,10-12H,7-9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyRGKPFZUWPKSDMV-UHFFFAOYSA-N
XLogP3.36
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate
CID 169467631
tert-butyl N-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate
CID 86671106
tert-butyl N-[1-(2-oxopropyl)cyclopropyl]carbamate
CID 115071653
tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohex-3-en-1-yl]carbamate
CID 69207799
N-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 86810517
tert-butyl N-[1-[(4-iodo-3-methylphenoxy)methyl]cyclopropyl]carbamate
CID 164607101
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine
CID 58513531
tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate
CID 164607130
tert-butyl N-[1-(methylaminomethyl)cyclopropyl]carbamate
CID 10798106
tert-butyl N-[1-[3-(methylamino)propyl]cyclopropyl]carbamate
CID 115071660
tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate
CID 175970767

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate (CID 178023575) is tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(CC#Cc2cnc3[nH]ccc3c2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate?
The InChIKey is RGKPFZUWPKSDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-17(2,3)23-16(22)21-18(8-9-18)7-4-5-13-11-14-6-10-19-15(14)20-12-13/h6,10-12H,7-9H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate?
tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate has a molecular weight of 311.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-ynyl]cyclopropyl]carbamate is sourced from PubChem (CID 178023575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).