tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid

C18H23N3O2 — CID 68551343

IUPACtert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC=C(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)21(17(22)23)13-8-6-12(7-9-13)14-11-20-15-5-4-10-19-16(14)15/h4-6,10-11,13,20H,7-9H2,1-3H3,(H,22,23)
InChIKeyXQDDPJUULTZVGC-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid

tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid (PubChem CID 68551343) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid
PubChem CID68551343
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC=C(c2c[nH]c3cccnc23)CC1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)21(17(22)23)13-8-6-12(7-9-13)14-11-20-15-5-4-10-19-16(14)15/h4-6,10-11,13,20H,7-9H2,1-3H3,(H,22,23)
InChIKeyXQDDPJUULTZVGC-UHFFFAOYSA-N
XLogP4.28
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid?
The IUPAC name of tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid (CID 68551343) is tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid?
The canonical SMILES for tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CC=C(c2c[nH]c3cccnc23)CC1.
What is the InChIKey of tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid?
The InChIKey is XQDDPJUULTZVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)21(17(22)23)13-8-6-12(7-9-13)14-11-20-15-5-4-10-19-16(14)15/h4-6,10-11,13,20H,7-9H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid?
tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid has a molecular weight of 313.40 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamic acid is sourced from PubChem (CID 68551343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).