ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate

C30H31N3O7 — CID 69465383

IUPACethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c2ccc(Oc3ncccc3C(N)=O)c(-c3ccc(OC(C)C)cc3)c2c1C(=O)OCC
InChIInChI=1S/C30H31N3O7/c1-5-37-24(34)16-22-27(30(36)38-6-2)26-21(33-22)13-14-23(40-29-20(28(31)35)8-7-15-32-29)25(26)18-9-11-19(12-10-18)39-17(3)4/h7-15,17,33H,5-6,16H2,1-4H3,(H2,31,35)
InChIKeyCKSKGSMKLVJCAD-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.19
Rot. Bonds11

About ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate

ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate (PubChem CID 69465383) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate
PubChem CID69465383
Molecular FormulaC30H31N3O7
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC Nameethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate
SMILESCCOC(=O)Cc1[nH]c2ccc(Oc3ncccc3C(N)=O)c(-c3ccc(OC(C)C)cc3)c2c1C(=O)OCC
InChIInChI=1S/C30H31N3O7/c1-5-37-24(34)16-22-27(30(36)38-6-2)26-21(33-22)13-14-23(40-29-20(28(31)35)8-7-15-32-29)25(26)18-9-11-19(12-10-18)39-17(3)4/h7-15,17,33H,5-6,16H2,1-4H3,(H2,31,35)
InChIKeyCKSKGSMKLVJCAD-UHFFFAOYSA-N
XLogP5.19
TPSA142.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate (CID 69465383) is ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate is CCOC(=O)Cc1[nH]c2ccc(Oc3ncccc3C(N)=O)c(-c3ccc(OC(C)C)cc3)c2c1C(=O)OCC.
What is the InChIKey of ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate?
The InChIKey is CKSKGSMKLVJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-5-37-24(34)16-22-27(30(36)38-6-2)26-21(33-22)13-14-23(40-29-20(28(31)35)8-7-15-32-29)25(26)18-9-11-19(12-10-18)39-17(3)4/h7-15,17,33H,5-6,16H2,1-4H3,(H2,31,35).
What are the key properties of ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate?
ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate has a molecular weight of 545.59 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 69465383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).