2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C22H21N3O3S — CID 70220999

IUPAC2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(N)cn3CCOCc2ccccc2)sc1C(=O)O
InChIInChI=1S/C22H21N3O3S/c1-14-20(22(26)27)29-21(24-14)16-7-8-19-17(11-16)18(23)12-25(19)9-10-28-13-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13,23H2,1H3,(H,26,27)
InChIKeyAFHAWJCOKGVMCU-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.57
Rot. Bonds7

About 2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 70220999) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID70220999
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(N)cn3CCOCc2ccccc2)sc1C(=O)O
InChIInChI=1S/C22H21N3O3S/c1-14-20(22(26)27)29-21(24-14)16-7-8-19-17(11-16)18(23)12-25(19)9-10-28-13-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13,23H2,1H3,(H,26,27)
InChIKeyAFHAWJCOKGVMCU-UHFFFAOYSA-N
XLogP4.57
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896707
2-[3-Cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896907
4-Methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
CID 46897184
2-[1-(2-Methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897561
4-Methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid
CID 68754972
2-[3-Cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 68757289
benzyl N-[1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]carbamate
CID 153532944
benzyl N-[1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]carbamate
CID 156011659
(3,4-difluorophenyl)methyl N-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]carbamate
CID 156021119
1-Ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 156805892
benzyl N-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]carbamate
CID 156015887
(3,4-difluorophenyl)methyl N-[1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indol-3-yl]carbamate
CID 156016482

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 70220999) is 2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(N)cn3CCOCc2ccccc2)sc1C(=O)O.
What is the InChIKey of 2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is AFHAWJCOKGVMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-20(22(26)27)29-21(24-14)16-7-8-19-17(11-16)18(23)12-25(19)9-10-28-13-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13,23H2,1H3,(H,26,27).
What are the key properties of 2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 407.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70220999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).