4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

C30H31ClN6O6 — CID 129250180

IUPAC4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
SMILESCn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)O)c(=O)n2C
InChIInChI=1S/C30H31ClN6O6/c1-30(2,3)43-27(39)32-21(14-17-10-7-6-8-11-17)24-33-25-23(34(24)4)26(38)36(28(40)35(25)5)16-18-15-19-20(31)12-9-13-22(19)37(18)29(41)42/h6-13,15,21H,14,16H2,1-5H3,(H,32,39)(H,41,42)
InChIKeyYAZUYHGZTYUQJJ-UHFFFAOYSA-N
MW607.07 g/mol
LogP4.42
Rot. Bonds6

About 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (PubChem CID 129250180) has the molecular formula C30H31ClN6O6 and a molecular weight of 607.07 g/mol. Its IUPAC name is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
PubChem CID129250180
Molecular FormulaC30H31ClN6O6
Molecular Weight607.07 g/mol
Exact Mass606.20
IUPAC Name4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
SMILESCn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)O)c(=O)n2C
InChIInChI=1S/C30H31ClN6O6/c1-30(2,3)43-27(39)32-21(14-17-10-7-6-8-11-17)24-33-25-23(34(24)4)26(38)36(28(40)35(25)5)16-18-15-19-20(31)12-9-13-22(19)37(18)29(41)42/h6-13,15,21H,14,16H2,1-5H3,(H,32,39)(H,41,42)
InChIKeyYAZUYHGZTYUQJJ-UHFFFAOYSA-N
XLogP4.42
TPSA142.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.07
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid with MolForge

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Related Compounds

3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid
CID 156026016
(2S)-2-[[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]benzoyl]amino]pentanedioic acid
CID 166626330
7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 4874764
7-(2-chlorobenzyl)-8-{[2-(1H-indol-3-yl)ethyl]amino}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4874767
N-[2-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 134153039
N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 162647680
7-[(3-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 177374185
7-[(2,6-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 177374201
7-[(2,4-dichlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 177374202
7-[(4-chloro-3-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 177374203
7-[(3-chloro-4-fluorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 177374205
7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1-methyl-3H-purine-2,6-dione
CID 177374211

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The IUPAC name of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (CID 129250180) is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The canonical SMILES for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is Cn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)O)c(=O)n2C.
What is the InChIKey of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The InChIKey is YAZUYHGZTYUQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O6/c1-30(2,3)43-27(39)32-21(14-17-10-7-6-8-11-17)24-33-25-23(34(24)4)26(38)36(28(40)35(25)5)16-18-15-19-20(31)12-9-13-22(19)37(18)29(41)42/h6-13,15,21H,14,16H2,1-5H3,(H,32,39)(H,41,42).
What are the key properties of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid has a molecular weight of 607.07 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 129250180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).