2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate

C30H40N4O7 — CID 134502197

IUPAC2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C(=O)OCCOCCO)CC2)c2ccccc12
InChIInChI=1S/C30H40N4O7/c1-19-17-26(39-4)24(28(36)32-19)18-31-29(37)27-21(3)34(25-8-6-5-7-23(25)27)20(2)22-9-11-33(12-10-22)30(38)41-16-15-40-14-13-35/h5-8,17,20,22,35H,9-16,18H2,1-4H3,(H,31,37)(H,32,36)/t20-/m1/s1
InChIKeyUHKQCQJMJLFIAS-HXUWFJFHSA-N
MW568.67 g/mol
LogP3.30
Rot. Bonds11

About 2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate

2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 134502197) has the molecular formula C30H40N4O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID134502197
Molecular FormulaC30H40N4O7
Molecular Weight568.67 g/mol
Exact Mass568.29
IUPAC Name2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C(=O)OCCOCCO)CC2)c2ccccc12
InChIInChI=1S/C30H40N4O7/c1-19-17-26(39-4)24(28(36)32-19)18-31-29(37)27-21(3)34(25-8-6-5-7-23(25)27)20(2)22-9-11-33(12-10-22)30(38)41-16-15-40-14-13-35/h5-8,17,20,22,35H,9-16,18H2,1-4H3,(H,31,37)(H,32,36)/t20-/m1/s1
InChIKeyUHKQCQJMJLFIAS-HXUWFJFHSA-N
XLogP3.30
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate (CID 134502197) is 2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate is COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C(=O)OCCOCCO)CC2)c2ccccc12.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is UHKQCQJMJLFIAS-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H40N4O7/c1-19-17-26(39-4)24(28(36)32-19)18-31-29(37)27-21(3)34(25-8-6-5-7-23(25)27)20(2)22-9-11-33(12-10-22)30(38)41-16-15-40-14-13-35/h5-8,17,20,22,35H,9-16,18H2,1-4H3,(H,31,37)(H,32,36)/t20-/m1/s1.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate?
2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 4-[(1R)-1-[3-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylindol-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134502197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).