5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine

C14H17ClN2 — CID 88569346

IUPAC5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
SMILESC/C=C(C)\C=C(/C)C1=c2cc[nH]c2=NCC1Cl
InChIInChI=1S/C14H17ClN2/c1-4-9(2)7-10(3)13-11-5-6-16-14(11)17-8-12(13)15/h4-7,12H,8H2,1-3H3,(H,16,17)/b9-4-,10-7+
InChIKeyHGYSQTWJYHDJMT-SWSBUGGLSA-N
MW248.76 g/mol
LogP2.32
Rot. Bonds2

About 5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine

5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 88569346) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
PubChem CID88569346
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
SMILESC/C=C(C)\C=C(/C)C1=c2cc[nH]c2=NCC1Cl
InChIInChI=1S/C14H17ClN2/c1-4-9(2)7-10(3)13-11-5-6-16-14(11)17-8-12(13)15/h4-7,12H,8H2,1-3H3,(H,16,17)/b9-4-,10-7+
InChIKeyHGYSQTWJYHDJMT-SWSBUGGLSA-N
XLogP2.32
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine (CID 88569346) is 5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine is C/C=C(C)\C=C(/C)C1=c2cc[nH]c2=NCC1Cl.
What is the InChIKey of 5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HGYSQTWJYHDJMT-SWSBUGGLSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-4-9(2)7-10(3)13-11-5-6-16-14(11)17-8-12(13)15/h4-7,12H,8H2,1-3H3,(H,16,17)/b9-4-,10-7+.
What are the key properties of 5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine?
5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 248.76 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 88569346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).