[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone

C23H28N2O5 — CID 58078797

IUPAC[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(C)c(C)c(OC)c3)cn(CC(N)(CO)CO)c2c1
InChIInChI=1S/C23H28N2O5/c1-14-7-16(8-21(30-4)15(14)2)22(28)19-10-25(11-23(24,12-26)13-27)20-9-17(29-3)5-6-18(19)20/h5-10,26-27H,11-13,24H2,1-4H3
InChIKeyAAICELBLHLSYBV-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.19
Rot. Bonds8

About [1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone

[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone (PubChem CID 58078797) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone
PubChem CID58078797
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(C)c(C)c(OC)c3)cn(CC(N)(CO)CO)c2c1
InChIInChI=1S/C23H28N2O5/c1-14-7-16(8-21(30-4)15(14)2)22(28)19-10-25(11-23(24,12-26)13-27)20-9-17(29-3)5-6-18(19)20/h5-10,26-27H,11-13,24H2,1-4H3
InChIKeyAAICELBLHLSYBV-UHFFFAOYSA-N
XLogP2.19
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone with MolForge

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Related Compounds

[1-(6-hydroxyhexyl)-6-methoxyindol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 45270426
[1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone
CID 58078834
tert-butyl [6-methoxy-3-(3,4,5-trimethoxybenzoyl)indol-1-yl] carbonate
CID 67077480
6-methoxy-1-propylindole-3-carboxylic acid
CID 53418823
[6-methoxy-3-(3,4,5-trimethoxybenzoyl)indol-1-yl] phenyl carbonate
CID 67077417
1-(cyclopropylmethyl)-6-methoxyindole-3-carboxylic acid
CID 23073174
(4-bromo-3-methylphenyl)-(2,4-dimethoxyphenyl)methanone
CID 114971196
(1-butyl-6-methoxy-2-methylindol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 45271275
(7-hydroxy-6-methyl-1-benzofuran-3-yl)-(3-methoxy-4,5-dimethylphenyl)methanone
CID 67968961
(3,5-dimethoxyphenyl)-(4-methoxy-2-methylphenyl)methanone
CID 114965510
2-(6-methoxy-3-methylindol-1-yl)ethanamine
CID 82491960
ethyl 4-[3-(4-methoxybenzoyl)indol-1-yl]butanoate
CID 10959466

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone?
The IUPAC name of [1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone (CID 58078797) is [1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone.
What is the SMILES notation for [1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone?
The canonical SMILES for [1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone is COc1ccc2c(C(=O)c3cc(C)c(C)c(OC)c3)cn(CC(N)(CO)CO)c2c1.
What is the InChIKey of [1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone?
The InChIKey is AAICELBLHLSYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-14-7-16(8-21(30-4)15(14)2)22(28)19-10-25(11-23(24,12-26)13-27)20-9-17(29-3)5-6-18(19)20/h5-10,26-27H,11-13,24H2,1-4H3.
What are the key properties of [1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone?
[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone has a molecular weight of 412.49 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]-6-methoxyindol-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone is sourced from PubChem (CID 58078797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).