[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone

C27H28N2O5 — CID 162674486

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)ccc1CNCCO
InChIInChI=1S/C27H28N2O5/c1-32-25-16-19(5-6-20(25)17-28-10-12-30)27(31)29-11-9-22-21(3-2-4-23(22)29)18-7-8-24-26(15-18)34-14-13-33-24/h2-8,15-16,28,30H,9-14,17H2,1H3
InChIKeyKZRFIKVBGWWRDY-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.42
Rot. Bonds7

About [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone (PubChem CID 162674486) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone
PubChem CID162674486
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)ccc1CNCCO
InChIInChI=1S/C27H28N2O5/c1-32-25-16-19(5-6-20(25)17-28-10-12-30)27(31)29-11-9-22-21(3-2-4-23(22)29)18-7-8-24-26(15-18)34-14-13-33-24/h2-8,15-16,28,30H,9-14,17H2,1H3
InChIKeyKZRFIKVBGWWRDY-UHFFFAOYSA-N
XLogP3.42
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone with MolForge

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Related Compounds

2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxyphenyl]methylamino]ethanol
CID 164620446
2-[[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethanesulfonamide
CID 175168661
N-[2-[[2-methyl-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methylamino]ethyl]acetamide
CID 162676079
2-[[4-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxyphenyl]methylamino]propane-1,3-diol
CID 164626699
[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone
CID 164628013
[2-methoxy-4-(4-phenyl-2,3-dihydroindole-1-carbonyl)phenyl]methyl (2S)-pyrrolidine-2-carboxylate
CID 175362652
2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol
CID 138555285
methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate
CID 18378569
2,3-dihydro-1,4-benzoxazin-4-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 43074269
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-3H-isoindol-1-one
CID 164628918
2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-3-pyridinyl]methylamino]ethanol
CID 138606892
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-N-methylbenzamide
CID 39741115

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone (CID 162674486) is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone is COc1cc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)ccc1CNCCO.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone?
The InChIKey is KZRFIKVBGWWRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-32-25-16-19(5-6-20(25)17-28-10-12-30)27(31)29-11-9-22-21(3-2-4-23(22)29)18-7-8-24-26(15-18)34-14-13-33-24/h2-8,15-16,28,30H,9-14,17H2,1H3.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone has a molecular weight of 460.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindol-1-yl]-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]methanone is sourced from PubChem (CID 162674486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).