tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate

C34H31ClN6O4 — CID 129249284

IUPACtert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
SMILESCn1c(N=C(c2ccccc2)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C34H31ClN6O4/c1-34(2,3)45-33(44)41-23(19-24-25(35)17-12-18-26(24)41)20-40-30(42)28-29(39(5)32(40)43)37-31(38(28)4)36-27(21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-19H,20H2,1-5H3
InChIKeyLXORATIXNBUCPB-UHFFFAOYSA-N
MW623.11 g/mol
LogP6.04
Rot. Bonds5

About tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate

tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate (PubChem CID 129249284) has the molecular formula C34H31ClN6O4 and a molecular weight of 623.11 g/mol. Its IUPAC name is tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
PubChem CID129249284
Molecular FormulaC34H31ClN6O4
Molecular Weight623.11 g/mol
Exact Mass622.21
IUPAC Nametert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
SMILESCn1c(N=C(c2ccccc2)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C34H31ClN6O4/c1-34(2,3)45-33(44)41-23(19-24-25(35)17-12-18-26(24)41)20-40-30(42)28-29(39(5)32(40)43)37-31(38(28)4)36-27(21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-19H,20H2,1-5H3
InChIKeyLXORATIXNBUCPB-UHFFFAOYSA-N
XLogP6.04
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.11
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate (CID 129249284) is tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate is Cn1c(N=C(c2ccccc2)c2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.
What is the InChIKey of tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?
The InChIKey is LXORATIXNBUCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN6O4/c1-34(2,3)45-33(44)41-23(19-24-25(35)17-12-18-26(24)41)20-40-30(42)28-29(39(5)32(40)43)37-31(38(28)4)36-27(21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-19H,20H2,1-5H3.
What are the key properties of tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?
tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate has a molecular weight of 623.11 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate is sourced from PubChem (CID 129249284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).