4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole

C13H16I2N- — CID 163637353

IUPAC4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole
SMILESCc1cccc2c1N([I-]I)C1CCCC21C
InChIInChI=1S/C13H16I2N/c1-9-5-3-6-10-12(9)16(15-14)11-7-4-8-13(10,11)2/h3,5-6,11H,4,7-8H2,1-2H3/q-1
InChIKeyKCQFBBUQUWMYMJ-UHFFFAOYSA-N
MW440.09 g/mol
LogP0.98
Rot. Bonds1

About 4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole

4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole (PubChem CID 163637353) has the molecular formula C13H16I2N- and a molecular weight of 440.09 g/mol. Its IUPAC name is 4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole.

Molecular Properties

Compound Name4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole
PubChem CID163637353
Molecular FormulaC13H16I2N-
Molecular Weight440.09 g/mol
Exact Mass439.94
IUPAC Name4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole
SMILESCc1cccc2c1N([I-]I)C1CCCC21C
InChIInChI=1S/C13H16I2N/c1-9-5-3-6-10-12(9)16(15-14)11-7-4-8-13(10,11)2/h3,5-6,11H,4,7-8H2,1-2H3/q-1
InChIKeyKCQFBBUQUWMYMJ-UHFFFAOYSA-N
XLogP0.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.09
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole?
The IUPAC name of 4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole (CID 163637353) is 4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole.
What is the SMILES notation for 4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole?
The canonical SMILES for 4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole is Cc1cccc2c1N([I-]I)C1CCCC21C.
What is the InChIKey of 4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole?
The InChIKey is KCQFBBUQUWMYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16I2N/c1-9-5-3-6-10-12(9)16(15-14)11-7-4-8-13(10,11)2/h3,5-6,11H,4,7-8H2,1-2H3/q-1.
What are the key properties of 4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole?
4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole has a molecular weight of 440.09 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodoiodanuidyl-5,8b-dimethyl-1,2,3,3a-tetrahydrocyclopenta[b]indole is sourced from PubChem (CID 163637353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).