ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone

C45H63N3O10S — CID 170705358

IUPACethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone
SMILESCC.CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2C)c(C)s1.O=CCc1cccc(OCCOCCOCCOCCOCCOCCOCCO)c1
InChIInChI=1S/C22H36O9.C21H21N3OS.C2H6/c23-5-4-21-2-1-3-22(20-21)31-19-18-30-17-16-29-15-14-28-13-12-27-11-10-26-9-8-25-7-6-24;1-13-6-4-5-7-17(13)20(25)24-11-10-15-12-16(8-9-18(15)24)19-14(2)26-21(22-3)23-19;1-2/h1-3,5,20,24H,4,6-19H2;4-9,12H,10-11H2,1-3H3,(H,22,23);1-2H3
InChIKeyNAQGGCRMOKOCSA-UHFFFAOYSA-N
MW838.08 g/mol
LogP6.60
Rot. Bonds26

About ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone

ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone (PubChem CID 170705358) has the molecular formula C45H63N3O10S and a molecular weight of 838.08 g/mol. Its IUPAC name is ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Nameethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone
PubChem CID170705358
Molecular FormulaC45H63N3O10S
Molecular Weight838.08 g/mol
Exact Mass837.42
IUPAC Nameethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone
SMILESCC.CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2C)c(C)s1.O=CCc1cccc(OCCOCCOCCOCCOCCOCCOCCO)c1
InChIInChI=1S/C22H36O9.C21H21N3OS.C2H6/c23-5-4-21-2-1-3-22(20-21)31-19-18-30-17-16-29-15-14-28-13-12-27-11-10-26-9-8-25-7-6-24;1-13-6-4-5-7-17(13)20(25)24-11-10-15-12-16(8-9-18(15)24)19-14(2)26-21(22-3)23-19;1-2/h1-3,5,20,24H,4,6-19H2;4-9,12H,10-11H2,1-3H3,(H,22,23);1-2H3
InChIKeyNAQGGCRMOKOCSA-UHFFFAOYSA-N
XLogP6.60
TPSA147.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.08
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone with MolForge

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Related Compounds

2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane
CID 170705276
2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 170705361
2-[3-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 170705250
tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate
CID 170705255
2-[3-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 170705348
2-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 170705339
1-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-3-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one
CID 140701301
N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1451102
[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(3-methylphenyl)methanone
CID 1450308
tert-butyl N-[2-[2-[3-[2-[[5-methyl-4-[1-(3-methylimidazole-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethyl]carbamate
CID 170705366
2-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoinden-5-yl]piperazin-1-yl]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 176740627
N-[4-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-[3-(5-hydroxy-3-methylpentoxy)phenyl]acetamide
CID 170705275

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone (CID 170705358) is ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone is CC.CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2C)c(C)s1.O=CCc1cccc(OCCOCCOCCOCCOCCOCCOCCO)c1.
What is the InChIKey of ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone?
The InChIKey is NAQGGCRMOKOCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O9.C21H21N3OS.C2H6/c23-5-4-21-2-1-3-22(20-21)31-19-18-30-17-16-29-15-14-28-13-12-27-11-10-26-9-8-25-7-6-24;1-13-6-4-5-7-17(13)20(25)24-11-10-15-12-16(8-9-18(15)24)19-14(2)26-21(22-3)23-19;1-2/h1-3,5,20,24H,4,6-19H2;4-9,12H,10-11H2,1-3H3,(H,22,23);1-2H3.
What are the key properties of ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone?
ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone has a molecular weight of 838.08 g/mol, XLogP of 6.60, 26 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetaldehyde;[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 170705358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).