(5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane

C29H42N6O4Si — CID 159312913

IUPAC(5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3N(C)C12.CN1CC[C@@]2(C)c3cc(O)ccc3N(C)C2NC1=O.C[SiH2]N=C=O
InChIInChI=1S/C14H19N3O2.C13H18N2O.C2H5NOSi/c1-14-6-7-16(2)13(19)15-12(14)17(3)11-5-4-9(18)8-10(11)14;1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;1-5-3-2-4/h4-5,8,12,18H,6-7H2,1-3H3,(H,15,19);4-5,8,12,16H,6-7H2,1-3H3;5H2,1H3/t12?,14-;12?,13-;/m00./s1
InChIKeyLCTWHYIWBOLCMH-OPFVRHMLSA-N
MW566.78 g/mol
LogP2.69
Rot. Bonds1

About (5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane

(5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane (PubChem CID 159312913) has the molecular formula C29H42N6O4Si and a molecular weight of 566.78 g/mol. Its IUPAC name is (5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane.

Molecular Properties

Compound Name(5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane
PubChem CID159312913
Molecular FormulaC29H42N6O4Si
Molecular Weight566.78 g/mol
Exact Mass566.30
IUPAC Name(5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3N(C)C12.CN1CC[C@@]2(C)c3cc(O)ccc3N(C)C2NC1=O.C[SiH2]N=C=O
InChIInChI=1S/C14H19N3O2.C13H18N2O.C2H5NOSi/c1-14-6-7-16(2)13(19)15-12(14)17(3)11-5-4-9(18)8-10(11)14;1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;1-5-3-2-4/h4-5,8,12,18H,6-7H2,1-3H3,(H,15,19);4-5,8,12,16H,6-7H2,1-3H3;5H2,1H3/t12?,14-;12?,13-;/m00./s1
InChIKeyLCTWHYIWBOLCMH-OPFVRHMLSA-N
XLogP2.69
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.78
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane?
The IUPAC name of (5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane (CID 159312913) is (5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane.
What is the SMILES notation for (5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane?
The canonical SMILES for (5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane is CN1CC[C@@]2(C)c3cc(O)ccc3N(C)C12.CN1CC[C@@]2(C)c3cc(O)ccc3N(C)C2NC1=O.C[SiH2]N=C=O.
What is the InChIKey of (5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane?
The InChIKey is LCTWHYIWBOLCMH-OPFVRHMLSA-N. The full InChI is InChI=1S/C14H19N3O2.C13H18N2O.C2H5NOSi/c1-14-6-7-16(2)13(19)15-12(14)17(3)11-5-4-9(18)8-10(11)14;1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;1-5-3-2-4/h4-5,8,12,18H,6-7H2,1-3H3,(H,15,19);4-5,8,12,16H,6-7H2,1-3H3;5H2,1H3/t12?,14-;12?,13-;/m00./s1.
What are the key properties of (5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane?
(5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane has a molecular weight of 566.78 g/mol, XLogP of 2.69, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-7-hydroxy-3,5a,10-trimethyl-1,4,5,10a-tetrahydro-[1,3]diazepino[4,5-b]indol-2-one;(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;isocyanato(methyl)silane is sourced from PubChem (CID 159312913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).