(2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one

C22H23NO4 — CID 134981822

IUPAC(2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one
SMILESC=C=C(OC)[C@](O)(C(=O)N1c2ccccc2C[C@H]1COC)c1ccccc1
InChIInChI=1S/C22H23NO4/c1-4-20(27-3)22(25,17-11-6-5-7-12-17)21(24)23-18(15-26-2)14-16-10-8-9-13-19(16)23/h5-13,18,25H,1,14-15H2,2-3H3/t18-,22-/m0/s1
InChIKeyGTSUNSQMXUUSKG-AVRDEDQJSA-N
MW365.43 g/mol
LogP2.79
Rot. Bonds6

About (2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one

(2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one (PubChem CID 134981822) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one
PubChem CID134981822
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one
SMILESC=C=C(OC)[C@](O)(C(=O)N1c2ccccc2C[C@H]1COC)c1ccccc1
InChIInChI=1S/C22H23NO4/c1-4-20(27-3)22(25,17-11-6-5-7-12-17)21(24)23-18(15-26-2)14-16-10-8-9-13-19(16)23/h5-13,18,25H,1,14-15H2,2-3H3/t18-,22-/m0/s1
InChIKeyGTSUNSQMXUUSKG-AVRDEDQJSA-N
XLogP2.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one?
The IUPAC name of (2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one (CID 134981822) is (2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one.
What is the SMILES notation for (2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one?
The canonical SMILES for (2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one is C=C=C(OC)[C@](O)(C(=O)N1c2ccccc2C[C@H]1COC)c1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one?
The InChIKey is GTSUNSQMXUUSKG-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-20(27-3)22(25,17-11-6-5-7-12-17)21(24)23-18(15-26-2)14-16-10-8-9-13-19(16)23/h5-13,18,25H,1,14-15H2,2-3H3/t18-,22-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one?
(2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one has a molecular weight of 365.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methoxy-1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-phenylpenta-3,4-dien-1-one is sourced from PubChem (CID 134981822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).