tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate

C29H29N3O4S — CID 11756259

IUPACtert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C29H29N3O4S/c1-29(2,3)36-28(34)32-16-23(26(33)24-18-37-27(31-24)20-10-7-13-30-15-20)22-12-11-21(14-25(22)32)35-17-19-8-5-4-6-9-19/h4-16,24,27,31H,17-18H2,1-3H3/t24-,27?/m0/s1
InChIKeyXWPYFNWZRGLLGI-BXXZMZEQSA-N
MW515.64 g/mol
LogP5.99
Rot. Bonds6

About tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate

tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate (PubChem CID 11756259) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
PubChem CID11756259
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Nametert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C29H29N3O4S/c1-29(2,3)36-28(34)32-16-23(26(33)24-18-37-27(31-24)20-10-7-13-30-15-20)22-12-11-21(14-25(22)32)35-17-19-8-5-4-6-9-19/h4-16,24,27,31H,17-18H2,1-3H3/t24-,27?/m0/s1
InChIKeyXWPYFNWZRGLLGI-BXXZMZEQSA-N
XLogP5.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate (CID 11756259) is tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
The InChIKey is XWPYFNWZRGLLGI-BXXZMZEQSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-29(2,3)36-28(34)32-16-23(26(33)24-18-37-27(31-24)20-10-7-13-30-15-20)22-12-11-21(14-25(22)32)35-17-19-8-5-4-6-9-19/h4-16,24,27,31H,17-18H2,1-3H3/t24-,27?/m0/s1.
What are the key properties of tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate?
tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate has a molecular weight of 515.64 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-phenylmethoxy-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 11756259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).