(Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one

C16H18N2O3 — CID 54751084

IUPAC(Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN3C(=O)/C(C)=C(/C)O
InChIInChI=1S/C16H18N2O3/c1-9(10(2)19)16(20)18-7-6-12-13-8-11(21-3)4-5-14(13)17-15(12)18/h4-5,8,17,19H,6-7H2,1-3H3/b10-9-
InChIKeyCFFCJLIUSMOPCP-KTKRTIGZSA-N
MW286.33 g/mol
LogP2.92
Rot. Bonds2

About (Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one

(Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one (PubChem CID 54751084) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one
PubChem CID54751084
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN3C(=O)/C(C)=C(/C)O
InChIInChI=1S/C16H18N2O3/c1-9(10(2)19)16(20)18-7-6-12-13-8-11(21-3)4-5-14(13)17-15(12)18/h4-5,8,17,19H,6-7H2,1-3H3/b10-9-
InChIKeyCFFCJLIUSMOPCP-KTKRTIGZSA-N
XLogP2.92
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-(7-chloro-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)ethanone
CID 141146228
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6-methoxy-9H-carbazol-3-ol
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(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 113090192
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one?
The IUPAC name of (Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one (CID 54751084) is (Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one.
What is the SMILES notation for (Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one?
The canonical SMILES for (Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one is COc1ccc2[nH]c3c(c2c1)CCN3C(=O)/C(C)=C(/C)O.
What is the InChIKey of (Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one?
The InChIKey is CFFCJLIUSMOPCP-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9(10(2)19)16(20)18-7-6-12-13-8-11(21-3)4-5-14(13)17-15(12)18/h4-5,8,17,19H,6-7H2,1-3H3/b10-9-.
What are the key properties of (Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one?
(Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one has a molecular weight of 286.33 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one is sourced from PubChem (CID 54751084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).