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

C15H17N3O2 — CID 68731138

IUPAC[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate
SMILESNC(=O)OC1C=C(c2c[nH]c3cccnc23)CCCC1
InChIInChI=1S/C15H17N3O2/c16-15(19)20-11-5-2-1-4-10(8-11)12-9-18-13-6-3-7-17-14(12)13/h3,6-9,11,18H,1-2,4-5H2,(H2,16,19)
InChIKeyHKGHJRMBKHDQBS-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.98
Rot. Bonds2

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

[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate (PubChem CID 68731138) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate
PubChem CID68731138
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate
SMILESNC(=O)OC1C=C(c2c[nH]c3cccnc23)CCCC1
InChIInChI=1S/C15H17N3O2/c16-15(19)20-11-5-2-1-4-10(8-11)12-9-18-13-6-3-7-17-14(12)13/h3,6-9,11,18H,1-2,4-5H2,(H2,16,19)
InChIKeyHKGHJRMBKHDQBS-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 [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate?
The IUPAC name of [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate (CID 68731138) is [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate?
The canonical SMILES for [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate is NC(=O)OC1C=C(c2c[nH]c3cccnc23)CCCC1.
What is the InChIKey of [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate?
The InChIKey is HKGHJRMBKHDQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c16-15(19)20-11-5-2-1-4-10(8-11)12-9-18-13-6-3-7-17-14(12)13/h3,6-9,11,18H,1-2,4-5H2,(H2,16,19).
What are the key properties of [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate?
[3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-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 [3-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohept-2-en-1-yl] carbamate is sourced from PubChem (CID 68731138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).