O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol

C126H131N9O13 — CID 172938634

IUPACO-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol
SMILESCC(C)c1c(/C=N/OCc2ccccc2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(/C=N/Oc2ccccc2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(C=O)c2cc(O)ccc2n1Cc1ccccc1.COCOc1ccc2c(c1)c(/C=N/OCc1ccccc1)c(C(C)C)n2Cc1ccccc1.COCOc1ccc2c(c1)c(C=O)c(C(C)C)n2Cc1ccccc1.NOCc1ccccc1
InChIInChI=1S/C28H30N2O3.C26H26N2O2.C25H24N2O2.C21H23NO3.C19H19NO2.C7H9NO/c1-21(2)28-26(17-29-33-19-23-12-8-5-9-13-23)25-16-24(32-20-31-3)14-15-27(25)30(28)18-22-10-6-4-7-11-22;1-19(2)26-24(16-27-30-18-21-11-7-4-8-12-21)23-15-22(29)13-14-25(23)28(26)17-20-9-5-3-6-10-20;1-18(2)25-23(16-26-29-21-11-7-4-8-12-21)22-15-20(28)13-14-24(22)27(25)17-19-9-5-3-6-10-19;1-15(2)21-19(13-23)18-11-17(25-14-24-3)9-10-20(18)22(21)12-16-7-5-4-6-8-16;1-13(2)19-17(12-21)16-10-15(22)8-9-18(16)20(19)11-14-6-4-3-5-7-14;8-9-6-7-4-2-1-3-5-7/h4-17,21H,18-20H2,1-3H3;3-16,19,29H,17-18H2,1-2H3;3-16,18,28H,17H2,1-2H3;4-11,13,15H,12,14H2,1-3H3;3-10,12-13,22H,11H2,1-2H3;1-5H,6,8H2/b29-17+;27-16+;26-16+;;;
InChIKeyHBLOWHKTYJGWSD-BGUDANGBSA-N
MW1979.48 g/mol
LogP28.36
Rot. Bonds36

About O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol

O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol (PubChem CID 172938634) has the molecular formula C126H131N9O13 and a molecular weight of 1979.48 g/mol. Its IUPAC name is O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol.

Molecular Properties

Compound NameO-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol
PubChem CID172938634
Molecular FormulaC126H131N9O13
Molecular Weight1979.48 g/mol
Exact Mass1977.99
IUPAC NameO-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol
SMILESCC(C)c1c(/C=N/OCc2ccccc2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(/C=N/Oc2ccccc2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(C=O)c2cc(O)ccc2n1Cc1ccccc1.COCOc1ccc2c(c1)c(/C=N/OCc1ccccc1)c(C(C)C)n2Cc1ccccc1.COCOc1ccc2c(c1)c(C=O)c(C(C)C)n2Cc1ccccc1.NOCc1ccccc1
InChIInChI=1S/C28H30N2O3.C26H26N2O2.C25H24N2O2.C21H23NO3.C19H19NO2.C7H9NO/c1-21(2)28-26(17-29-33-19-23-12-8-5-9-13-23)25-16-24(32-20-31-3)14-15-27(25)30(28)18-22-10-6-4-7-11-22;1-19(2)26-24(16-27-30-18-21-11-7-4-8-12-21)23-15-22(29)13-14-25(23)28(26)17-20-9-5-3-6-10-20;1-18(2)25-23(16-26-29-21-11-7-4-8-12-21)22-15-20(28)13-14-24(22)27(25)17-19-9-5-3-6-10-19;1-15(2)21-19(13-23)18-11-17(25-14-24-3)9-10-20(18)22(21)12-16-7-5-4-6-8-16;1-13(2)19-17(12-21)16-10-15(22)8-9-18(16)20(19)11-14-6-4-3-5-7-14;8-9-6-7-4-2-1-3-5-7/h4-17,21H,18-20H2,1-3H3;3-16,19,29H,17-18H2,1-2H3;3-16,18,28H,17H2,1-2H3;4-11,13,15H,12,14H2,1-3H3;3-10,12-13,22H,11H2,1-2H3;1-5H,6,8H2/b29-17+;27-16+;26-16+;;;
InChIKeyHBLOWHKTYJGWSD-BGUDANGBSA-N
XLogP28.36
TPSA256.42 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001979.48
LogP ≤ 528.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol?
The IUPAC name of O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol (CID 172938634) is O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol.
What is the SMILES notation for O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol?
The canonical SMILES for O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol is CC(C)c1c(/C=N/OCc2ccccc2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(/C=N/Oc2ccccc2)c2cc(O)ccc2n1Cc1ccccc1.CC(C)c1c(C=O)c2cc(O)ccc2n1Cc1ccccc1.COCOc1ccc2c(c1)c(/C=N/OCc1ccccc1)c(C(C)C)n2Cc1ccccc1.COCOc1ccc2c(c1)c(C=O)c(C(C)C)n2Cc1ccccc1.NOCc1ccccc1.
What is the InChIKey of O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol?
The InChIKey is HBLOWHKTYJGWSD-BGUDANGBSA-N. The full InChI is InChI=1S/C28H30N2O3.C26H26N2O2.C25H24N2O2.C21H23NO3.C19H19NO2.C7H9NO/c1-21(2)28-26(17-29-33-19-23-12-8-5-9-13-23)25-16-24(32-20-31-3)14-15-27(25)30(28)18-22-10-6-4-7-11-22;1-19(2)26-24(16-27-30-18-21-11-7-4-8-12-21)23-15-22(29)13-14-25(23)28(26)17-20-9-5-3-6-10-20;1-18(2)25-23(16-26-29-21-11-7-4-8-12-21)22-15-20(28)13-14-24(22)27(25)17-19-9-5-3-6-10-19;1-15(2)21-19(13-23)18-11-17(25-14-24-3)9-10-20(18)22(21)12-16-7-5-4-6-8-16;1-13(2)19-17(12-21)16-10-15(22)8-9-18(16)20(19)11-14-6-4-3-5-7-14;8-9-6-7-4-2-1-3-5-7/h4-17,21H,18-20H2,1-3H3;3-16,19,29H,17-18H2,1-2H3;3-16,18,28H,17H2,1-2H3;4-11,13,15H,12,14H2,1-3H3;3-10,12-13,22H,11H2,1-2H3;1-5H,6,8H2/b29-17+;27-16+;26-16+;;;.
What are the key properties of O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol?
O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol has a molecular weight of 1979.48 g/mol, XLogP of 28.36, 36 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzylhydroxylamine;1-benzyl-5-hydroxy-2-propan-2-ylindole-3-carbaldehyde;1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindole-3-carbaldehyde;(E)-1-[1-benzyl-5-(methoxymethoxy)-2-propan-2-ylindol-3-yl]-N-phenylmethoxymethanimine;1-benzyl-3-[(E)-phenoxyiminomethyl]-2-propan-2-ylindol-5-ol;1-benzyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylindol-5-ol is sourced from PubChem (CID 172938634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).