6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide

C33H39N5O5 — CID 90348997

IUPAC6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
SMILESCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CCN(CC(C)(C)O)CC3)cc2)c1
InChIInChI=1S/C33H39N5O5/c1-5-42-28-20-27-25(13-17-38(27)32(40)34-4)18-29(28)43-26-10-14-35-30(19-26)36-31(39)24-8-6-22(7-9-24)23-11-15-37(16-12-23)21-33(2,3)41/h6-10,13-14,17-20,23,41H,5,11-12,15-16,21H2,1-4H3,(H,34,40)(H,35,36,39)
InChIKeyFITOFMNTZFIKEH-UHFFFAOYSA-N
MW585.71 g/mol
LogP5.62
Rot. Bonds9

About 6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide

6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide (PubChem CID 90348997) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is 6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide.

Molecular Properties

Compound Name6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
PubChem CID90348997
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
SMILESCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CCN(CC(C)(C)O)CC3)cc2)c1
InChIInChI=1S/C33H39N5O5/c1-5-42-28-20-27-25(13-17-38(27)32(40)34-4)18-29(28)43-26-10-14-35-30(19-26)36-31(39)24-8-6-22(7-9-24)23-11-15-37(16-12-23)21-33(2,3)41/h6-10,13-14,17-20,23,41H,5,11-12,15-16,21H2,1-4H3,(H,34,40)(H,35,36,39)
InChIKeyFITOFMNTZFIKEH-UHFFFAOYSA-N
XLogP5.62
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
The IUPAC name of 6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide (CID 90348997) is 6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide.
What is the SMILES notation for 6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
The canonical SMILES for 6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide is CCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CCN(CC(C)(C)O)CC3)cc2)c1.
What is the InChIKey of 6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
The InChIKey is FITOFMNTZFIKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-5-42-28-20-27-25(13-17-38(27)32(40)34-4)18-29(28)43-26-10-14-35-30(19-26)36-31(39)24-8-6-22(7-9-24)23-11-15-37(16-12-23)21-33(2,3)41/h6-10,13-14,17-20,23,41H,5,11-12,15-16,21H2,1-4H3,(H,34,40)(H,35,36,39).
What are the key properties of 6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide?
6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide is sourced from PubChem (CID 90348997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).