[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate

C18H23N3O2 — CID 91544474

IUPAC[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCC=C(c2c[nH]c3cccnc23)C1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)21-17(22)23-13-7-4-6-12(10-13)14-11-20-15-8-5-9-19-16(14)15/h5-6,8-9,11,13,20H,4,7,10H2,1-3H3,(H,21,22)
InChIKeyVRXFSMFAHLVAKH-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.02
Rot. Bonds2

About [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate

[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate (PubChem CID 91544474) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate
PubChem CID91544474
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCC=C(c2c[nH]c3cccnc23)C1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)21-17(22)23-13-7-4-6-12(10-13)14-11-20-15-8-5-9-19-16(14)15/h5-6,8-9,11,13,20H,4,7,10H2,1-3H3,(H,21,22)
InChIKeyVRXFSMFAHLVAKH-UHFFFAOYSA-N
XLogP4.02
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate?
The IUPAC name of [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate (CID 91544474) is [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate.
What is the SMILES notation for [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate?
The canonical SMILES for [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCC=C(c2c[nH]c3cccnc23)C1.
What is the InChIKey of [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate?
The InChIKey is VRXFSMFAHLVAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)21-17(22)23-13-7-4-6-12(10-13)14-11-20-15-8-5-9-19-16(14)15/h5-6,8-9,11,13,20H,4,7,10H2,1-3H3,(H,21,22).
What are the key properties of [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate?
[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate has a molecular weight of 313.40 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] N-tert-butylcarbamate is sourced from PubChem (CID 91544474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).