3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole

C31H45NO2 — CID 71745531

IUPAC3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole
SMILESCC(C)=CCC[C@]1(C)OC(C)(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H45NO2/c1-23(2)12-11-21-31(7)29(33-30(5,6)34-31)20-18-25(4)14-10-13-24(3)17-19-26-22-32-28-16-9-8-15-27(26)28/h8-9,12,14-17,22,29,32H,10-11,13,18-21H2,1-7H3/b24-17+,25-14+/t29-,31+/m1/s1
InChIKeyNIQFRBVISXUTQT-BUVXNQGGSA-N
MW463.71 g/mol
LogP8.82
Rot. Bonds11

About 3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole

3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole (PubChem CID 71745531) has the molecular formula C31H45NO2 and a molecular weight of 463.71 g/mol. Its IUPAC name is 3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole.

Molecular Properties

Compound Name3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole
PubChem CID71745531
Molecular FormulaC31H45NO2
Molecular Weight463.71 g/mol
Exact Mass463.35
IUPAC Name3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole
SMILESCC(C)=CCC[C@]1(C)OC(C)(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H45NO2/c1-23(2)12-11-21-31(7)29(33-30(5,6)34-31)20-18-25(4)14-10-13-24(3)17-19-26-22-32-28-16-9-8-15-27(26)28/h8-9,12,14-17,22,29,32H,10-11,13,18-21H2,1-7H3/b24-17+,25-14+/t29-,31+/m1/s1
InChIKeyNIQFRBVISXUTQT-BUVXNQGGSA-N
XLogP8.82
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole?
The IUPAC name of 3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole (CID 71745531) is 3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole.
What is the SMILES notation for 3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole?
The canonical SMILES for 3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole is CC(C)=CCC[C@]1(C)OC(C)(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole?
The InChIKey is NIQFRBVISXUTQT-BUVXNQGGSA-N. The full InChI is InChI=1S/C31H45NO2/c1-23(2)12-11-21-31(7)29(33-30(5,6)34-31)20-18-25(4)14-10-13-24(3)17-19-26-22-32-28-16-9-8-15-27(26)28/h8-9,12,14-17,22,29,32H,10-11,13,18-21H2,1-7H3/b24-17+,25-14+/t29-,31+/m1/s1.
What are the key properties of 3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole?
3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole has a molecular weight of 463.71 g/mol, XLogP of 8.82, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole is sourced from PubChem (CID 71745531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).