[(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate

C22H31IN2O4 — CID 143060859

IUPAC[(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate
SMILESC/C=C\C1C(C)NCC[C@@H]2c3ccc(OC)cc3N(C)C2(I)C(O)C1OC(C)=O
InChIInChI=1S/C22H31IN2O4/c1-6-7-16-13(2)24-11-10-18-17-9-8-15(28-5)12-19(17)25(4)22(18,23)21(27)20(16)29-14(3)26/h6-9,12-13,16,18,20-21,24,27H,10-11H2,1-5H3/b7-6-/t13?,16?,18-,20?,21?,22?/m1/s1
InChIKeyPATVYGUBOVSIDX-YCVDHFFESA-N
MW514.40 g/mol
LogP3.23
Rot. Bonds3

About [(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate

[(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate (PubChem CID 143060859) has the molecular formula C22H31IN2O4 and a molecular weight of 514.40 g/mol. Its IUPAC name is [(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate.

Molecular Properties

Compound Name[(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate
PubChem CID143060859
Molecular FormulaC22H31IN2O4
Molecular Weight514.40 g/mol
Exact Mass514.13
IUPAC Name[(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate
SMILESC/C=C\C1C(C)NCC[C@@H]2c3ccc(OC)cc3N(C)C2(I)C(O)C1OC(C)=O
InChIInChI=1S/C22H31IN2O4/c1-6-7-16-13(2)24-11-10-18-17-9-8-15(28-5)12-19(17)25(4)22(18,23)21(27)20(16)29-14(3)26/h6-9,12-13,16,18,20-21,24,27H,10-11H2,1-5H3/b7-6-/t13?,16?,18-,20?,21?,22?/m1/s1
InChIKeyPATVYGUBOVSIDX-YCVDHFFESA-N
XLogP3.23
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate?
The IUPAC name of [(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate (CID 143060859) is [(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate.
What is the SMILES notation for [(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate?
The canonical SMILES for [(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate is C/C=C\C1C(C)NCC[C@@H]2c3ccc(OC)cc3N(C)C2(I)C(O)C1OC(C)=O.
What is the InChIKey of [(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate?
The InChIKey is PATVYGUBOVSIDX-YCVDHFFESA-N. The full InChI is InChI=1S/C22H31IN2O4/c1-6-7-16-13(2)24-11-10-18-17-9-8-15(28-5)12-19(17)25(4)22(18,23)21(27)20(16)29-14(3)26/h6-9,12-13,16,18,20-21,24,27H,10-11H2,1-5H3/b7-6-/t13?,16?,18-,20?,21?,22?/m1/s1.
What are the key properties of [(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate?
[(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate has a molecular weight of 514.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(12bR)-7-hydroxy-7a-iodo-10-methoxy-4,8-dimethyl-5-[(Z)-prop-1-enyl]-1,2,3,4,5,6,7,12b-octahydroazonino[5,4-b]indol-6-yl] acetate is sourced from PubChem (CID 143060859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).