ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate

C29H28N2O3S — CID 167504558

IUPACethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate
SMILESCC.COC(=O)c1c(Oc2cccc(-c3nc(Cc4cccc(C)c4)cs3)c2)ccc2[nH]ccc12
InChIInChI=1S/C27H22N2O3S.C2H6/c1-17-5-3-6-18(13-17)14-20-16-33-26(29-20)19-7-4-8-21(15-19)32-24-10-9-23-22(11-12-28-23)25(24)27(30)31-2;1-2/h3-13,15-16,28H,14H2,1-2H3;1-2H3
InChIKeyRJXSGEAZABMUEM-UHFFFAOYSA-N
MW484.62 g/mol
LogP7.80
Rot. Bonds6

About ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate

ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate (PubChem CID 167504558) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate
PubChem CID167504558
Molecular FormulaC29H28N2O3S
Molecular Weight484.62 g/mol
Exact Mass484.18
IUPAC Nameethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate
SMILESCC.COC(=O)c1c(Oc2cccc(-c3nc(Cc4cccc(C)c4)cs3)c2)ccc2[nH]ccc12
InChIInChI=1S/C27H22N2O3S.C2H6/c1-17-5-3-6-18(13-17)14-20-16-33-26(29-20)19-7-4-8-21(15-19)32-24-10-9-23-22(11-12-28-23)25(24)27(30)31-2;1-2/h3-13,15-16,28H,14H2,1-2H3;1-2H3
InChIKeyRJXSGEAZABMUEM-UHFFFAOYSA-N
XLogP7.80
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate with MolForge

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Related Compounds

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CID 167699633
2-[2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
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methyl 3-[[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiophene-2-carboxylate
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CID 169498475
2-(3-methoxyphenyl)-4-(2-methylpropyl)-1,3-thiazole
CID 146521628
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CID 97308491
N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate?
The IUPAC name of ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate (CID 167504558) is ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate.
What is the SMILES notation for ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate?
The canonical SMILES for ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate is CC.COC(=O)c1c(Oc2cccc(-c3nc(Cc4cccc(C)c4)cs3)c2)ccc2[nH]ccc12.
What is the InChIKey of ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate?
The InChIKey is RJXSGEAZABMUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S.C2H6/c1-17-5-3-6-18(13-17)14-20-16-33-26(29-20)19-7-4-8-21(15-19)32-24-10-9-23-22(11-12-28-23)25(24)27(30)31-2;1-2/h3-13,15-16,28H,14H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate?
ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 7.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[3-[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]phenoxy]-1H-indole-4-carboxylate is sourced from PubChem (CID 167504558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).