(11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole

C28H35N3O — CID 118481786

IUPAC(11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
SMILESCc1cc(C)c2c(c1)c1c(n2C[C@@H](OCC2CCC2)c2ccncc2)CCN2CCC[C@H]12
InChIInChI=1S/C28H35N3O/c1-19-15-20(2)28-23(16-19)27-24-7-4-13-30(24)14-10-25(27)31(28)17-26(22-8-11-29-12-9-22)32-18-21-5-3-6-21/h8-9,11-12,15-16,21,24,26H,3-7,10,13-14,17-18H2,1-2H3/t24-,26-/m1/s1
InChIKeyPFEWFXQMKMLQEX-AOYPEHQESA-N
MW429.61 g/mol
LogP5.90
Rot. Bonds6

About (11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole

(11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole (PubChem CID 118481786) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is (11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole.

Molecular Properties

Compound Name(11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
PubChem CID118481786
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name(11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
SMILESCc1cc(C)c2c(c1)c1c(n2C[C@@H](OCC2CCC2)c2ccncc2)CCN2CCC[C@H]12
InChIInChI=1S/C28H35N3O/c1-19-15-20(2)28-23(16-19)27-24-7-4-13-30(24)14-10-25(27)31(28)17-26(22-8-11-29-12-9-22)32-18-21-5-3-6-21/h8-9,11-12,15-16,21,24,26H,3-7,10,13-14,17-18H2,1-2H3/t24-,26-/m1/s1
InChIKeyPFEWFXQMKMLQEX-AOYPEHQESA-N
XLogP5.90
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The IUPAC name of (11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole (CID 118481786) is (11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole.
What is the SMILES notation for (11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The canonical SMILES for (11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole is Cc1cc(C)c2c(c1)c1c(n2C[C@@H](OCC2CCC2)c2ccncc2)CCN2CCC[C@H]12.
What is the InChIKey of (11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The InChIKey is PFEWFXQMKMLQEX-AOYPEHQESA-N. The full InChI is InChI=1S/C28H35N3O/c1-19-15-20(2)28-23(16-19)27-24-7-4-13-30(24)14-10-25(27)31(28)17-26(22-8-11-29-12-9-22)32-18-21-5-3-6-21/h8-9,11-12,15-16,21,24,26H,3-7,10,13-14,17-18H2,1-2H3/t24-,26-/m1/s1.
What are the key properties of (11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
(11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole has a molecular weight of 429.61 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11cR)-7-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole is sourced from PubChem (CID 118481786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).