tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate

C29H31N3O3S — CID 67915000

IUPACtert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cn2ccc3cc(OCc4ccccc4)ccc32)CSC1c1cccnc1
InChIInChI=1S/C29H31N3O3S/c1-29(2,3)35-28(33)32-24(20-36-27(32)23-10-7-14-30-17-23)18-31-15-13-22-16-25(11-12-26(22)31)34-19-21-8-5-4-6-9-21/h4-17,24,27H,18-20H2,1-3H3
InChIKeyYHVJZRAWXQPTPB-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.67
Rot. Bonds6

About tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate

tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate (PubChem CID 67915000) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate
PubChem CID67915000
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Nametert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cn2ccc3cc(OCc4ccccc4)ccc32)CSC1c1cccnc1
InChIInChI=1S/C29H31N3O3S/c1-29(2,3)35-28(33)32-24(20-36-27(32)23-10-7-14-30-17-23)18-31-15-13-22-16-25(11-12-26(22)31)34-19-21-8-5-4-6-9-21/h4-17,24,27H,18-20H2,1-3H3
InChIKeyYHVJZRAWXQPTPB-UHFFFAOYSA-N
XLogP6.67
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate (CID 67915000) is tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(Cn2ccc3cc(OCc4ccccc4)ccc32)CSC1c1cccnc1.
What is the InChIKey of tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate?
The InChIKey is YHVJZRAWXQPTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-29(2,3)35-28(33)32-24(20-36-27(32)23-10-7-14-30-17-23)18-31-15-13-22-16-25(11-12-26(22)31)34-19-21-8-5-4-6-9-21/h4-17,24,27H,18-20H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate?
tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-phenylmethoxyindol-1-yl)methyl]-2-pyridin-3-yl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 67915000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).