2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one

C23H32N4O3 — CID 177024031

IUPAC2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC1CCOC1.C=CC(=O)N1CCCC1.N/C(=C\c1cc[nH]c1N)c1ccccc1O
InChIInChI=1S/C12H13N3O.C7H11NO.C4H8O/c13-10(7-8-5-6-15-12(8)14)9-3-1-2-4-11(9)16;1-2-7(9)8-5-3-4-6-8;1-2-4-5-3-1/h1-7,15-16H,13-14H2;2H,1,3-6H2;1-4H2/b10-7-;;
InChIKeyAVAUQSBQTFNQLC-QISVCDMNSA-N
MW412.53 g/mol
LogP3.35
Rot. Bonds3

About 2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one

2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 177024031) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID177024031
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC1CCOC1.C=CC(=O)N1CCCC1.N/C(=C\c1cc[nH]c1N)c1ccccc1O
InChIInChI=1S/C12H13N3O.C7H11NO.C4H8O/c13-10(7-8-5-6-15-12(8)14)9-3-1-2-4-11(9)16;1-2-7(9)8-5-3-4-6-8;1-2-4-5-3-1/h1-7,15-16H,13-14H2;2H,1,3-6H2;1-4H2/b10-7-;;
InChIKeyAVAUQSBQTFNQLC-QISVCDMNSA-N
XLogP3.35
TPSA117.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;pyridine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023079
2-[(Z)-1-amino-2-(2-amino-4-chloro-1H-pyrrol-3-yl)ethenyl]phenol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023195
2-[(Z)-1-amino-2-(2-amino-4-bromo-1H-pyrrol-3-yl)ethenyl]phenol;ethane;methanol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023018
2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one
CID 177023819
2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one
CID 177023113
2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one
CID 177022767
2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane
CID 177024033
1-[2-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 177023514
2-[(Z)-1-amino-2-(2-amino-4-bromo-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
CID 177023527
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-chloro-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177022895
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177023263
1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one
CID 177023579

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one (CID 177024031) is 2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one is C1CCOC1.C=CC(=O)N1CCCC1.N/C(=C\c1cc[nH]c1N)c1ccccc1O.
What is the InChIKey of 2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is AVAUQSBQTFNQLC-QISVCDMNSA-N. The full InChI is InChI=1S/C12H13N3O.C7H11NO.C4H8O/c13-10(7-8-5-6-15-12(8)14)9-3-1-2-4-11(9)16;1-2-7(9)8-5-3-4-6-8;1-2-4-5-3-1/h1-7,15-16H,13-14H2;2H,1,3-6H2;1-4H2/b10-7-;;.
What are the key properties of 2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one?
2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 412.53 g/mol, XLogP of 3.35, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 177024031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).