tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate

C31H49NO4Si — CID 102105820

IUPACtert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate
SMILESCCCC1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCc2c1c1cc(OC)ccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C31H49NO4Si/c1-12-13-23-18-25(36-37(20(2)3,21(4)5)22(6)7)15-17-28-29(23)26-19-24(34-11)14-16-27(26)32(28)30(33)35-31(8,9)10/h14,16,18-23H,12-13,15,17H2,1-11H3
InChIKeyZNUYTFVOEANQGT-UHFFFAOYSA-N
MW527.82 g/mol
LogP9.34
Rot. Bonds8

About tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate

tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate (PubChem CID 102105820) has the molecular formula C31H49NO4Si and a molecular weight of 527.82 g/mol. Its IUPAC name is tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate
PubChem CID102105820
Molecular FormulaC31H49NO4Si
Molecular Weight527.82 g/mol
Exact Mass527.34
IUPAC Nametert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate
SMILESCCCC1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCc2c1c1cc(OC)ccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C31H49NO4Si/c1-12-13-23-18-25(36-37(20(2)3,21(4)5)22(6)7)15-17-28-29(23)26-19-24(34-11)14-16-27(26)32(28)30(33)35-31(8,9)10/h14,16,18-23H,12-13,15,17H2,1-11H3
InChIKeyZNUYTFVOEANQGT-UHFFFAOYSA-N
XLogP9.34
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.82
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate?
The IUPAC name of tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate (CID 102105820) is tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate?
The canonical SMILES for tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate is CCCC1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CCc2c1c1cc(OC)ccc1n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate?
The InChIKey is ZNUYTFVOEANQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO4Si/c1-12-13-23-18-25(36-37(20(2)3,21(4)5)22(6)7)15-17-28-29(23)26-19-24(34-11)14-16-27(26)32(28)30(33)35-31(8,9)10/h14,16,18-23H,12-13,15,17H2,1-11H3.
What are the key properties of tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate?
tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate has a molecular weight of 527.82 g/mol, XLogP of 9.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-10-propyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate is sourced from PubChem (CID 102105820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).