tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate

C52H58N6O8 — CID 139193676

IUPACtert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)NCCc1cn([C@@H]2c3ccccc3C=CN2C(=O)OC(C)(C)C)c2ccccc12.COC(=O)NCCc1cn([C@@H]2c3ccccc3C=CN2C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/2C26H29N3O4/c2*1-26(2,3)33-25(31)28-16-14-18-9-5-6-11-21(18)23(28)29-17-19(13-15-27-24(30)32-4)20-10-7-8-12-22(20)29/h2*5-12,14,16-17,23H,13,15H2,1-4H3,(H,27,30)/t2*23-/m11/s1
InChIKeyFLDYTACUCOPONI-RFAQQLIWSA-N
MW895.07 g/mol
LogP10.62
Rot. Bonds8

About tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate (PubChem CID 139193676) has the molecular formula C52H58N6O8 and a molecular weight of 895.07 g/mol. Its IUPAC name is tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate
PubChem CID139193676
Molecular FormulaC52H58N6O8
Molecular Weight895.07 g/mol
Exact Mass894.43
IUPAC Nametert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)NCCc1cn([C@@H]2c3ccccc3C=CN2C(=O)OC(C)(C)C)c2ccccc12.COC(=O)NCCc1cn([C@@H]2c3ccccc3C=CN2C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/2C26H29N3O4/c2*1-26(2,3)33-25(31)28-16-14-18-9-5-6-11-21(18)23(28)29-17-19(13-15-27-24(30)32-4)20-10-7-8-12-22(20)29/h2*5-12,14,16-17,23H,13,15H2,1-4H3,(H,27,30)/t2*23-/m11/s1
InChIKeyFLDYTACUCOPONI-RFAQQLIWSA-N
XLogP10.62
TPSA145.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.07
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate (CID 139193676) is tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate is COC(=O)NCCc1cn([C@@H]2c3ccccc3C=CN2C(=O)OC(C)(C)C)c2ccccc12.COC(=O)NCCc1cn([C@@H]2c3ccccc3C=CN2C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate?
The InChIKey is FLDYTACUCOPONI-RFAQQLIWSA-N. The full InChI is InChI=1S/2C26H29N3O4/c2*1-26(2,3)33-25(31)28-16-14-18-9-5-6-11-21(18)23(28)29-17-19(13-15-27-24(30)32-4)20-10-7-8-12-22(20)29/h2*5-12,14,16-17,23H,13,15H2,1-4H3,(H,27,30)/t2*23-/m11/s1.
What are the key properties of tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate has a molecular weight of 895.07 g/mol, XLogP of 10.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 139193676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).