9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate

C25H29NO7 — CID 102142993

IUPAC9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)OC(C)(C)C)c2c(c1C)c1ccccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C25H29NO7/c1-14-16(21(27)30-8)13-18(31-23(29)33-25(5,6)7)20-19(14)15-11-9-10-12-17(15)26(20)22(28)32-24(2,3)4/h9-13H,1-8H3
InChIKeyLEEMNTCXFLZVLC-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.99
Rot. Bonds2

About 9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate

9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate (PubChem CID 102142993) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate
PubChem CID102142993
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)OC(C)(C)C)c2c(c1C)c1ccccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C25H29NO7/c1-14-16(21(27)30-8)13-18(31-23(29)33-25(5,6)7)20-19(14)15-11-9-10-12-17(15)26(20)22(28)32-24(2,3)4/h9-13H,1-8H3
InChIKeyLEEMNTCXFLZVLC-UHFFFAOYSA-N
XLogP5.99
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

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CID 122233617
tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate
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tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
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1-O-tert-butyl 2-O-methyl 3-(hydroxymethyl)indole-1,2-dicarboxylate
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tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
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tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate
CID 101161061

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate (CID 102142993) is 9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate is COC(=O)c1cc(OC(=O)OC(C)(C)C)c2c(c1C)c1ccccc1n2C(=O)OC(C)(C)C.
What is the InChIKey of 9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate?
The InChIKey is LEEMNTCXFLZVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO7/c1-14-16(21(27)30-8)13-18(31-23(29)33-25(5,6)7)20-19(14)15-11-9-10-12-17(15)26(20)22(28)32-24(2,3)4/h9-13H,1-8H3.
What are the key properties of 9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate?
9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate has a molecular weight of 455.51 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 3-O-methyl 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]carbazole-3,9-dicarboxylate is sourced from PubChem (CID 102142993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).