(2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine

C21H28ClN3 — CID 126687304

IUPAC(2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine
SMILESCCC/C=C\C(C)=C(\N)CCC/C=C(\C)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H28ClN3/c1-4-5-6-10-16(3)20(23)11-8-7-9-15(2)19-14-25-21-18(19)12-17(22)13-24-21/h6,9-10,12-14H,4-5,7-8,11,23H2,1-3H3,(H,24,25)/b10-6-,15-9+,20-16+
InChIKeyVFHGSOQGKIBFJB-AQRZQOFDSA-N
MW357.93 g/mol
LogP6.38
Rot. Bonds8

About (2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine

(2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine (PubChem CID 126687304) has the molecular formula C21H28ClN3 and a molecular weight of 357.93 g/mol. Its IUPAC name is (2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine.

Molecular Properties

Compound Name(2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine
PubChem CID126687304
Molecular FormulaC21H28ClN3
Molecular Weight357.93 g/mol
Exact Mass357.20
IUPAC Name(2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine
SMILESCCC/C=C\C(C)=C(\N)CCC/C=C(\C)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C21H28ClN3/c1-4-5-6-10-16(3)20(23)11-8-7-9-15(2)19-14-25-21-18(19)12-17(22)13-24-21/h6,9-10,12-14H,4-5,7-8,11,23H2,1-3H3,(H,24,25)/b10-6-,15-9+,20-16+
InChIKeyVFHGSOQGKIBFJB-AQRZQOFDSA-N
XLogP6.38
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.93
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine?
The IUPAC name of (2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine (CID 126687304) is (2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine.
What is the SMILES notation for (2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine?
The canonical SMILES for (2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine is CCC/C=C\C(C)=C(\N)CCC/C=C(\C)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of (2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine?
The InChIKey is VFHGSOQGKIBFJB-AQRZQOFDSA-N. The full InChI is InChI=1S/C21H28ClN3/c1-4-5-6-10-16(3)20(23)11-8-7-9-15(2)19-14-25-21-18(19)12-17(22)13-24-21/h6,9-10,12-14H,4-5,7-8,11,23H2,1-3H3,(H,24,25)/b10-6-,15-9+,20-16+.
What are the key properties of (2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine?
(2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine has a molecular weight of 357.93 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E,9Z)-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-8-methyltrideca-2,7,9-trien-7-amine is sourced from PubChem (CID 126687304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).