1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole

C18H22N4 — CID 19036501

IUPAC1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole
SMILESCC(Cn1ccc2c1-c1cc(C(C)(C)C)ccc1C2)N=[N+]=[N-]
InChIInChI=1S/C18H22N4/c1-12(20-21-19)11-22-8-7-14-9-13-5-6-15(18(2,3)4)10-16(13)17(14)22/h5-8,10,12H,9,11H2,1-4H3
InChIKeySURNFNZNTHKMQU-UHFFFAOYSA-N
MW294.40 g/mol
LogP5.06
Rot. Bonds3

About 1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole

1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole (PubChem CID 19036501) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole.

Molecular Properties

Compound Name1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole
PubChem CID19036501
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole
SMILESCC(Cn1ccc2c1-c1cc(C(C)(C)C)ccc1C2)N=[N+]=[N-]
InChIInChI=1S/C18H22N4/c1-12(20-21-19)11-22-8-7-14-9-13-5-6-15(18(2,3)4)10-16(13)17(14)22/h5-8,10,12H,9,11H2,1-4H3
InChIKeySURNFNZNTHKMQU-UHFFFAOYSA-N
XLogP5.06
TPSA53.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole?
The IUPAC name of 1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole (CID 19036501) is 1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole.
What is the SMILES notation for 1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole?
The canonical SMILES for 1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole is CC(Cn1ccc2c1-c1cc(C(C)(C)C)ccc1C2)N=[N+]=[N-].
What is the InChIKey of 1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole?
The InChIKey is SURNFNZNTHKMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-12(20-21-19)11-22-8-7-14-9-13-5-6-15(18(2,3)4)10-16(13)17(14)22/h5-8,10,12H,9,11H2,1-4H3.
What are the key properties of 1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole?
1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole has a molecular weight of 294.40 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidopropyl)-7-tert-butyl-4H-indeno[1,2-b]pyrrole is sourced from PubChem (CID 19036501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).