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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Related Compounds

tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate
CID 135017492
tert-butyl 6,9-dimethyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate
CID 102202920
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 139316741
tert-butyl 5-methoxy-3-oxo-2,1-benzoxazole-1-carboxylate
CID 102142630
tert-butyl (2S)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681204
tert-butyl (2R)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681203
tert-butyl 7-hydroxy-8-methoxy-1-propylpyrido[4,3-b]indole-5-carboxylate
CID 137356613
tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate
CID 51356521
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
CID 167477309

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).