2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine

C21H26N4O — CID 142197178

IUPAC2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine
SMILESC=C(/C=C\c1c(C)c(-c2cc3cccnc3[nH]2)cn1C)OCCNCC
InChIInChI=1S/C21H26N4O/c1-5-22-11-12-26-15(2)8-9-20-16(3)18(14-25(20)4)19-13-17-7-6-10-23-21(17)24-19/h6-10,13-14,22H,2,5,11-12H2,1,3-4H3,(H,23,24)/b9-8-
InChIKeyLMWIATCQRFYWOI-HJWRWDBZSA-N
MW350.47 g/mol
LogP4.03
Rot. Bonds8

About 2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine

2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine (PubChem CID 142197178) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine.

Molecular Properties

Compound Name2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine
PubChem CID142197178
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine
SMILESC=C(/C=C\c1c(C)c(-c2cc3cccnc3[nH]2)cn1C)OCCNCC
InChIInChI=1S/C21H26N4O/c1-5-22-11-12-26-15(2)8-9-20-16(3)18(14-25(20)4)19-13-17-7-6-10-23-21(17)24-19/h6-10,13-14,22H,2,5,11-12H2,1,3-4H3,(H,23,24)/b9-8-
InChIKeyLMWIATCQRFYWOI-HJWRWDBZSA-N
XLogP4.03
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine?
The IUPAC name of 2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine (CID 142197178) is 2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine.
What is the SMILES notation for 2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine?
The canonical SMILES for 2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine is C=C(/C=C\c1c(C)c(-c2cc3cccnc3[nH]2)cn1C)OCCNCC.
What is the InChIKey of 2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine?
The InChIKey is LMWIATCQRFYWOI-HJWRWDBZSA-N. The full InChI is InChI=1S/C21H26N4O/c1-5-22-11-12-26-15(2)8-9-20-16(3)18(14-25(20)4)19-13-17-7-6-10-23-21(17)24-19/h6-10,13-14,22H,2,5,11-12H2,1,3-4H3,(H,23,24)/b9-8-.
What are the key properties of 2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine?
2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine has a molecular weight of 350.47 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-4-[1,3-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrol-2-yl]buta-1,3-dien-2-yl]oxy-N-ethylethanamine is sourced from PubChem (CID 142197178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).