[1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate

C15H17N3O2 — CID 68734294

IUPAC[1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate
SMILESCC1(OC(N)=O)CC=C(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C15H17N3O2/c1-15(20-14(16)19)6-4-10(5-7-15)11-9-18-12-3-2-8-17-13(11)12/h2-4,8-9,18H,5-7H2,1H3,(H2,16,19)
InChIKeyPUICGXUJOSLWEG-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.98
Rot. Bonds2

About [1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate

[1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate (PubChem CID 68734294) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is [1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate.

Molecular Properties

Compound Name[1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate
PubChem CID68734294
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name[1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate
SMILESCC1(OC(N)=O)CC=C(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C15H17N3O2/c1-15(20-14(16)19)6-4-10(5-7-15)11-9-18-12-3-2-8-17-13(11)12/h2-4,8-9,18H,5-7H2,1H3,(H2,16,19)
InChIKeyPUICGXUJOSLWEG-UHFFFAOYSA-N
XLogP2.98
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate?
The IUPAC name of [1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate (CID 68734294) is [1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate.
What is the SMILES notation for [1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate?
The canonical SMILES for [1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate is CC1(OC(N)=O)CC=C(c2c[nH]c3cccnc23)CC1.
What is the InChIKey of [1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate?
The InChIKey is PUICGXUJOSLWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-15(20-14(16)19)6-4-10(5-7-15)11-9-18-12-3-2-8-17-13(11)12/h2-4,8-9,18H,5-7H2,1H3,(H2,16,19).
What are the key properties of [1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate?
[1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate has a molecular weight of 271.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl] carbamate is sourced from PubChem (CID 68734294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).