4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate

C46H52N3O11+ — CID 177225868

IUPAC4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate
SMILESCC(C)(C)OC(=O)NCCc1c[nH]c2ccc(OC(=O)CCC(=O)OCOC(=O)OC(C(=O)OC3CC4C35CCC5[N+]43CCCC3)(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C46H51N3O11/c1-44(2,3)59-42(53)47-23-21-30-28-48-35-17-16-33(26-34(30)35)57-40(51)19-18-39(50)55-29-56-43(54)60-46(31-12-6-4-7-13-31,32-14-8-5-9-15-32)41(52)58-38-27-37-45(38)22-20-36(45)49(37)24-10-11-25-49/h4-9,12-17,26,28,36-38,48H,10-11,18-25,27,29H2,1-3H3/p+1
InChIKeyNGFMLFKIGLVDPW-UHFFFAOYSA-O
MW822.93 g/mol
LogP6.98
Rot. Bonds14

About 4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate

4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate (PubChem CID 177225868) has the molecular formula C46H52N3O11+ and a molecular weight of 822.93 g/mol. Its IUPAC name is 4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate.

Molecular Properties

Compound Name4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate
PubChem CID177225868
Molecular FormulaC46H52N3O11+
Molecular Weight822.93 g/mol
Exact Mass822.36
IUPAC Name4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate
SMILESCC(C)(C)OC(=O)NCCc1c[nH]c2ccc(OC(=O)CCC(=O)OCOC(=O)OC(C(=O)OC3CC4C35CCC5[N+]43CCCC3)(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C46H51N3O11/c1-44(2,3)59-42(53)47-23-21-30-28-48-35-17-16-33(26-34(30)35)57-40(51)19-18-39(50)55-29-56-43(54)60-46(31-12-6-4-7-13-31,32-14-8-5-9-15-32)41(52)58-38-27-37-45(38)22-20-36(45)49(37)24-10-11-25-49/h4-9,12-17,26,28,36-38,48H,10-11,18-25,27,29H2,1-3H3/p+1
InChIKeyNGFMLFKIGLVDPW-UHFFFAOYSA-O
XLogP6.98
TPSA168.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.93
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate with MolForge

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Related Compounds

spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate
CID 177225920
spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-2,2-diphenylacetate
CID 177225283
4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid
CID 177224791
tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
CID 10135626
tert-butyl N-[2-(5-prop-2-enoxy-1H-indol-3-yl)ethyl]carbamate
CID 57379273
tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate
CID 70053183
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate
CID 177224625
[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-phenylprop-2-enoate
CID 121289344
tert-butyl N-[2-(6-phenylmethoxy-1H-indol-3-yl)ethyl]carbamate
CID 21071678
(2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156901408
(4-phenylphenyl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 177382635
tert-butyl N-[1-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropyl]carbamate
CID 71851484

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate?
The IUPAC name of 4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate (CID 177225868) is 4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate.
What is the SMILES notation for 4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate?
The canonical SMILES for 4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate is CC(C)(C)OC(=O)NCCc1c[nH]c2ccc(OC(=O)CCC(=O)OCOC(=O)OC(C(=O)OC3CC4C35CCC5[N+]43CCCC3)(c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of 4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate?
The InChIKey is NGFMLFKIGLVDPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H51N3O11/c1-44(2,3)59-42(53)47-23-21-30-28-48-35-17-16-33(26-34(30)35)57-40(51)19-18-39(50)55-29-56-43(54)60-46(31-12-6-4-7-13-31,32-14-8-5-9-15-32)41(52)58-38-27-37-45(38)22-20-36(45)49(37)24-10-11-25-49/h4-9,12-17,26,28,36-38,48H,10-11,18-25,27,29H2,1-3H3/p+1.
What are the key properties of 4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate?
4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate has a molecular weight of 822.93 g/mol, XLogP of 6.98, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate is sourced from PubChem (CID 177225868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).