tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate

C24H25N3O4 — CID 151987568

IUPACtert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate
SMILESCOc1cc2c(cc1C(=O)c1cccc3cnccc13)CCN2NC(=O)OC(C)(C)C
InChIInChI=1S/C24H25N3O4/c1-24(2,3)31-23(29)26-27-11-9-15-12-19(21(30-4)13-20(15)27)22(28)18-7-5-6-16-14-25-10-8-17(16)18/h5-8,10,12-14H,9,11H2,1-4H3,(H,26,29)
InChIKeyUDZGRYPTPBIING-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate

tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate (PubChem CID 151987568) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate
PubChem CID151987568
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Nametert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate
SMILESCOc1cc2c(cc1C(=O)c1cccc3cnccc13)CCN2NC(=O)OC(C)(C)C
InChIInChI=1S/C24H25N3O4/c1-24(2,3)31-23(29)26-27-11-9-15-12-19(21(30-4)13-20(15)27)22(28)18-7-5-6-16-14-25-10-8-17(16)18/h5-8,10,12-14H,9,11H2,1-4H3,(H,26,29)
InChIKeyUDZGRYPTPBIING-UHFFFAOYSA-N
XLogP4.28
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate (CID 151987568) is tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate is COc1cc2c(cc1C(=O)c1cccc3cnccc13)CCN2NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate?
The InChIKey is UDZGRYPTPBIING-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-24(2,3)31-23(29)26-27-11-9-15-12-19(21(30-4)13-20(15)27)22(28)18-7-5-6-16-14-25-10-8-17(16)18/h5-8,10,12-14H,9,11H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate?
tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate has a molecular weight of 419.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(isoquinoline-5-carbonyl)-6-methoxy-2,3-dihydroindol-1-yl]carbamate is sourced from PubChem (CID 151987568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).