2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine

C27H30N4O5S — CID 123169634

IUPAC2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)O)C2)C1.Nc1nccs1
InChIInChI=1S/C24H26N2O5.C3H4N2S/c1-24(2,3)31-23(29)26-12-11-16(14-26)30-20-10-5-4-8-17(20)19-13-15-7-6-9-18(22(27)28)21(15)25-19;4-3-5-1-2-6-3/h4-10,16H,11-14H2,1-3H3,(H,27,28);1-2H,(H2,4,5)
InChIKeyCSDKRPPLUJSEJI-UHFFFAOYSA-N
MW522.63 g/mol
LogP5.18
Rot. Bonds4

About 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine

2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (PubChem CID 123169634) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.

Molecular Properties

Compound Name2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
PubChem CID123169634
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)O)C2)C1.Nc1nccs1
InChIInChI=1S/C24H26N2O5.C3H4N2S/c1-24(2,3)31-23(29)26-12-11-16(14-26)30-20-10-5-4-8-17(20)19-13-15-7-6-9-18(22(27)28)21(15)25-19;4-3-5-1-2-6-3/h4-10,16H,11-14H2,1-3H3,(H,27,28);1-2H,(H2,4,5)
InChIKeyCSDKRPPLUJSEJI-UHFFFAOYSA-N
XLogP5.18
TPSA127.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The IUPAC name of 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (CID 123169634) is 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.
What is the SMILES notation for 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The canonical SMILES for 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is CC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)O)C2)C1.Nc1nccs1.
What is the InChIKey of 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The InChIKey is CSDKRPPLUJSEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5.C3H4N2S/c1-24(2,3)31-23(29)26-12-11-16(14-26)30-20-10-5-4-8-17(20)19-13-15-7-6-9-18(22(27)28)21(15)25-19;4-3-5-1-2-6-3/h4-10,16H,11-14H2,1-3H3,(H,27,28);1-2H,(H2,4,5).
What are the key properties of 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine has a molecular weight of 522.63 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is sourced from PubChem (CID 123169634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).