1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol

C21H31Cl2NO3Si — CID 170550441

IUPAC1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol
SMILESCC(C)(C)[Si](C)(C)OCCCOc1cc(Cl)c(Cl)c2c1cc1n2CC(O)CC1
InChIInChI=1S/C21H31Cl2NO3Si/c1-21(2,3)28(4,5)27-10-6-9-26-18-12-17(22)19(23)20-16(18)11-14-7-8-15(25)13-24(14)20/h11-12,15,25H,6-10,13H2,1-5H3
InChIKeyADKCQKRBNJATPT-UHFFFAOYSA-N
MW444.48 g/mol
LogP6.05
Rot. Bonds6

About 1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol

1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol (PubChem CID 170550441) has the molecular formula C21H31Cl2NO3Si and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol.

Molecular Properties

Compound Name1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol
PubChem CID170550441
Molecular FormulaC21H31Cl2NO3Si
Molecular Weight444.48 g/mol
Exact Mass443.15
IUPAC Name1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol
SMILESCC(C)(C)[Si](C)(C)OCCCOc1cc(Cl)c(Cl)c2c1cc1n2CC(O)CC1
InChIInChI=1S/C21H31Cl2NO3Si/c1-21(2,3)28(4,5)27-10-6-9-26-18-12-17(22)19(23)20-16(18)11-14-7-8-15(25)13-24(14)20/h11-12,15,25H,6-10,13H2,1-5H3
InChIKeyADKCQKRBNJATPT-UHFFFAOYSA-N
XLogP6.05
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?
The IUPAC name of 1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol (CID 170550441) is 1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol.
What is the SMILES notation for 1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?
The canonical SMILES for 1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol is CC(C)(C)[Si](C)(C)OCCCOc1cc(Cl)c(Cl)c2c1cc1n2CC(O)CC1.
What is the InChIKey of 1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?
The InChIKey is ADKCQKRBNJATPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2NO3Si/c1-21(2,3)28(4,5)27-10-6-9-26-18-12-17(22)19(23)20-16(18)11-14-7-8-15(25)13-24(14)20/h11-12,15,25H,6-10,13H2,1-5H3.
What are the key properties of 1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?
1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol has a molecular weight of 444.48 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-3,4-dichloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol is sourced from PubChem (CID 170550441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).