2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride

C45H67ClN6O5Si2 — CID 158425779

IUPAC2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride
SMILESC=CCn1c2c(c3cc(NC(=O)OCC[Si](C)(C)C)ccc31)CN(C1CCOCC1)CC2.C=CCn1c2c(c3cc(NC(=O)OCC[Si](C)(C)C)ccc31)CNCC2.Cl
InChIInChI=1S/C25H37N3O3Si.C20H29N3O2Si.ClH/c1-5-11-28-23-7-6-19(26-25(29)31-15-16-32(2,3)4)17-21(23)22-18-27(12-8-24(22)28)20-9-13-30-14-10-20;1-5-10-23-18-7-6-15(22-20(24)25-11-12-26(2,3)4)13-16(18)17-14-21-9-8-19(17)23;/h5-7,17,20H,1,8-16,18H2,2-4H3,(H,26,29);5-7,13,21H,1,8-12,14H2,2-4H3,(H,22,24);1H
InChIKeyZZWTVTQKMRXESV-UHFFFAOYSA-N
MW863.69 g/mol
LogP10.03
Rot. Bonds13

About 2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride

2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride (PubChem CID 158425779) has the molecular formula C45H67ClN6O5Si2 and a molecular weight of 863.69 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride
PubChem CID158425779
Molecular FormulaC45H67ClN6O5Si2
Molecular Weight863.69 g/mol
Exact Mass862.44
IUPAC Name2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride
SMILESC=CCn1c2c(c3cc(NC(=O)OCC[Si](C)(C)C)ccc31)CN(C1CCOCC1)CC2.C=CCn1c2c(c3cc(NC(=O)OCC[Si](C)(C)C)ccc31)CNCC2.Cl
InChIInChI=1S/C25H37N3O3Si.C20H29N3O2Si.ClH/c1-5-11-28-23-7-6-19(26-25(29)31-15-16-32(2,3)4)17-21(23)22-18-27(12-8-24(22)28)20-9-13-30-14-10-20;1-5-10-23-18-7-6-15(22-20(24)25-11-12-26(2,3)4)13-16(18)17-14-21-9-8-19(17)23;/h5-7,17,20H,1,8-16,18H2,2-4H3,(H,26,29);5-7,13,21H,1,8-12,14H2,2-4H3,(H,22,24);1H
InChIKeyZZWTVTQKMRXESV-UHFFFAOYSA-N
XLogP10.03
TPSA111.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.69
LogP ≤ 510.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride?
The IUPAC name of 2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride (CID 158425779) is 2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride.
What is the SMILES notation for 2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride?
The canonical SMILES for 2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride is C=CCn1c2c(c3cc(NC(=O)OCC[Si](C)(C)C)ccc31)CN(C1CCOCC1)CC2.C=CCn1c2c(c3cc(NC(=O)OCC[Si](C)(C)C)ccc31)CNCC2.Cl.
What is the InChIKey of 2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride?
The InChIKey is ZZWTVTQKMRXESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3Si.C20H29N3O2Si.ClH/c1-5-11-28-23-7-6-19(26-25(29)31-15-16-32(2,3)4)17-21(23)22-18-27(12-8-24(22)28)20-9-13-30-14-10-20;1-5-10-23-18-7-6-15(22-20(24)25-11-12-26(2,3)4)13-16(18)17-14-21-9-8-19(17)23;/h5-7,17,20H,1,8-16,18H2,2-4H3,(H,26,29);5-7,13,21H,1,8-12,14H2,2-4H3,(H,22,24);1H.
What are the key properties of 2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride?
2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride has a molecular weight of 863.69 g/mol, XLogP of 10.03, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[2-(oxan-4-yl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]carbamate;2-trimethylsilylethyl N-(5-prop-2-enyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)carbamate;hydrochloride is sourced from PubChem (CID 158425779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).