(2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide

C18H15ClN4O — CID 89003482

IUPAC(2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide
SMILESC=C/C=C\C(=C/N)C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIInChI=1S/C18H15ClN4O/c1-2-3-4-11(9-20)18(24)23-15-8-12(19)7-14-13-5-6-21-10-16(13)22-17(14)15/h2-10,22H,1,20H2,(H,23,24)/b4-3-,11-9+
InChIKeyOLRASALUWHZYBF-XOXVZCPUSA-N
MW338.80 g/mol
LogP3.89
Rot. Bonds4

About (2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide

(2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide (PubChem CID 89003482) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is (2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide
PubChem CID89003482
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name(2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide
SMILESC=C/C=C\C(=C/N)C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIInChI=1S/C18H15ClN4O/c1-2-3-4-11(9-20)18(24)23-15-8-12(19)7-14-13-5-6-21-10-16(13)22-17(14)15/h2-10,22H,1,20H2,(H,23,24)/b4-3-,11-9+
InChIKeyOLRASALUWHZYBF-XOXVZCPUSA-N
XLogP3.89
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide?
The IUPAC name of (2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide (CID 89003482) is (2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide.
What is the SMILES notation for (2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide?
The canonical SMILES for (2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide is C=C/C=C\C(=C/N)C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.
What is the InChIKey of (2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide?
The InChIKey is OLRASALUWHZYBF-XOXVZCPUSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-2-3-4-11(9-20)18(24)23-15-8-12(19)7-14-13-5-6-21-10-16(13)22-17(14)15/h2-10,22H,1,20H2,(H,23,24)/b4-3-,11-9+.
What are the key properties of (2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide?
(2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide has a molecular weight of 338.80 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-(aminomethylidene)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)hexa-3,5-dienamide is sourced from PubChem (CID 89003482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).