3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one

C34H39N5O4 — CID 90089269

IUPAC3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3OCc3cn(CCN4CCOCC4)nn3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C34H39N5O4/c1-33(2,3)25-11-14-31(43-23-26-22-39(37-36-26)16-15-38-17-19-42-20-18-38)29(21-25)34(24-9-12-27(41-4)13-10-24)28-7-5-6-8-30(28)35-32(34)40/h5-14,21-22H,15-20,23H2,1-4H3,(H,35,40)
InChIKeyFBRNFLSTHLTFDN-UHFFFAOYSA-N
MW581.72 g/mol
LogP4.78
Rot. Bonds9

About 3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one

3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one (PubChem CID 90089269) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one
PubChem CID90089269
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC Name3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one
SMILESCOc1ccc(C2(c3cc(C(C)(C)C)ccc3OCc3cn(CCN4CCOCC4)nn3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C34H39N5O4/c1-33(2,3)25-11-14-31(43-23-26-22-39(37-36-26)16-15-38-17-19-42-20-18-38)29(21-25)34(24-9-12-27(41-4)13-10-24)28-7-5-6-8-30(28)35-32(34)40/h5-14,21-22H,15-20,23H2,1-4H3,(H,35,40)
InChIKeyFBRNFLSTHLTFDN-UHFFFAOYSA-N
XLogP4.78
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one?
The IUPAC name of 3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one (CID 90089269) is 3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one is COc1ccc(C2(c3cc(C(C)(C)C)ccc3OCc3cn(CCN4CCOCC4)nn3)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of 3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one?
The InChIKey is FBRNFLSTHLTFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-33(2,3)25-11-14-31(43-23-26-22-39(37-36-26)16-15-38-17-19-42-20-18-38)29(21-25)34(24-9-12-27(41-4)13-10-24)28-7-5-6-8-30(28)35-32(34)40/h5-14,21-22H,15-20,23H2,1-4H3,(H,35,40).
What are the key properties of 3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one?
3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one has a molecular weight of 581.72 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)triazol-4-yl]methoxy]phenyl]-3-(4-methoxyphenyl)-1H-indol-2-one is sourced from PubChem (CID 90089269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).