2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal

C23H34N4O2 — CID 177023703

IUPAC2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal
SMILESC=CC=O.CC.Cc1c(C2CCN(C)C2)[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C18H24N4O.C3H4O.C2H6/c1-11-14(9-15(19)13-5-3-4-6-16(13)23)18(20)21-17(11)12-7-8-22(2)10-12;1-2-3-4;1-2/h3-6,9,12,21,23H,7-8,10,19-20H2,1-2H3;2-3H,1H2;1-2H3/b15-9-;;
InChIKeyMMLNSONRBUMYRB-OCVBWICTSA-N
MW398.55 g/mol
LogP3.88
Rot. Bonds4

About 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal

2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal (PubChem CID 177023703) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal
PubChem CID177023703
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal
SMILESC=CC=O.CC.Cc1c(C2CCN(C)C2)[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C18H24N4O.C3H4O.C2H6/c1-11-14(9-15(19)13-5-3-4-6-16(13)23)18(20)21-17(11)12-7-8-22(2)10-12;1-2-3-4;1-2/h3-6,9,12,21,23H,7-8,10,19-20H2,1-2H3;2-3H,1H2;1-2H3/b15-9-;;
InChIKeyMMLNSONRBUMYRB-OCVBWICTSA-N
XLogP3.88
TPSA108.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol
CID 177024002
2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
CID 177022755
4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]piperidine-1-carbaldehyde;prop-1-ene
CID 177022871
(E)-1-[7-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-4-(dimethylamino)but-2-en-1-one
CID 177023356
(E)-N-[5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]oxepan-3-yl]-N-methyl-4-morpholin-4-ylbut-2-enamide
CID 177022915
1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 177023419
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-4-ethyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl)ethenyl]phenol
CID 166458257
2-[(Z)-1-amino-2-[2-amino-4-(difluoromethyl)-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
CID 170613821
2-[(Z)-1-amino-2-[(4R)-2-amino-4-methyl-5-(5-piperidin-4-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol;ethane
CID 170613684

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal?
The IUPAC name of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal (CID 177023703) is 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal.
What is the SMILES notation for 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal?
The canonical SMILES for 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal is C=CC=O.CC.Cc1c(C2CCN(C)C2)[nH]c(N)c1/C=C(\N)c1ccccc1O.
What is the InChIKey of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal?
The InChIKey is MMLNSONRBUMYRB-OCVBWICTSA-N. The full InChI is InChI=1S/C18H24N4O.C3H4O.C2H6/c1-11-14(9-15(19)13-5-3-4-6-16(13)23)18(20)21-17(11)12-7-8-22(2)10-12;1-2-3-4;1-2/h3-6,9,12,21,23H,7-8,10,19-20H2,1-2H3;2-3H,1H2;1-2H3/b15-9-;;.
What are the key properties of 2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal?
2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal has a molecular weight of 398.55 g/mol, XLogP of 3.88, 4 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-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal is sourced from PubChem (CID 177023703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).