1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole

C40H68N4 — CID 159815404

IUPAC1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole
SMILESCC(C)c1c[nH]c(C(C)C)c1.CC(C)c1cc[nH]c1C(C)C.CC(C)c1ccc(C(C)C)[nH]1.CC(C)c1cccn1C(C)C
InChIInChI=1S/4C10H17N/c1-7(2)9-5-10(8(3)4)11-6-9;1-8(2)10-6-5-7-11(10)9(3)4;1-7(2)9-5-6-11-10(9)8(3)4;1-7(2)9-5-6-10(11-9)8(3)4/h5-8,11H,1-4H3;5-9H,1-4H3;2*5-8,11H,1-4H3
InChIKeyNLNZOAHODVKEPL-UHFFFAOYSA-N
MW605.01 g/mol
LogP12.98
Rot. Bonds8

About 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole

1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole (PubChem CID 159815404) has the molecular formula C40H68N4 and a molecular weight of 605.01 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole.

Molecular Properties

Compound Name1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole
PubChem CID159815404
Molecular FormulaC40H68N4
Molecular Weight605.01 g/mol
Exact Mass604.54
IUPAC Name1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole
SMILESCC(C)c1c[nH]c(C(C)C)c1.CC(C)c1cc[nH]c1C(C)C.CC(C)c1ccc(C(C)C)[nH]1.CC(C)c1cccn1C(C)C
InChIInChI=1S/4C10H17N/c1-7(2)9-5-10(8(3)4)11-6-9;1-8(2)10-6-5-7-11(10)9(3)4;1-7(2)9-5-6-11-10(9)8(3)4;1-7(2)9-5-6-10(11-9)8(3)4/h5-8,11H,1-4H3;5-9H,1-4H3;2*5-8,11H,1-4H3
InChIKeyNLNZOAHODVKEPL-UHFFFAOYSA-N
XLogP12.98
TPSA52.30 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 512.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole?
The IUPAC name of 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole (CID 159815404) is 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole.
What is the SMILES notation for 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole?
The canonical SMILES for 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole is CC(C)c1c[nH]c(C(C)C)c1.CC(C)c1cc[nH]c1C(C)C.CC(C)c1ccc(C(C)C)[nH]1.CC(C)c1cccn1C(C)C.
What is the InChIKey of 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole?
The InChIKey is NLNZOAHODVKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H17N/c1-7(2)9-5-10(8(3)4)11-6-9;1-8(2)10-6-5-7-11(10)9(3)4;1-7(2)9-5-6-11-10(9)8(3)4;1-7(2)9-5-6-10(11-9)8(3)4/h5-8,11H,1-4H3;5-9H,1-4H3;2*5-8,11H,1-4H3.
What are the key properties of 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole?
1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole has a molecular weight of 605.01 g/mol, XLogP of 12.98, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole is sourced from PubChem (CID 159815404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).