tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate

C48H46Cl2N6O6 — CID 158296179

IUPACtert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2ccc(N3CCn4c(c(Cl)c5ccccc54)C3=O)cc21.CC(C)(C)OC(=O)Cn1ccc2ccc(NC(=O)c3[nH]c4ccccc4c3Cl)cc21
InChIInChI=1S/C25H24ClN3O3.C23H22ClN3O3/c1-25(2,3)32-21(30)15-27-11-10-16-8-9-17(14-20(16)27)28-12-13-29-19-7-5-4-6-18(19)22(26)23(29)24(28)31;1-23(2,3)30-19(28)13-27-11-10-14-8-9-15(12-18(14)27)25-22(29)21-20(24)16-6-4-5-7-17(16)26-21/h4-11,14H,12-13,15H2,1-3H3;4-12,26H,13H2,1-3H3,(H,25,29)
InChIKeyGLXXIWBRIGMIIZ-UHFFFAOYSA-N
MW873.84 g/mol
LogP10.62
Rot. Bonds7

About tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate

tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate (PubChem CID 158296179) has the molecular formula C48H46Cl2N6O6 and a molecular weight of 873.84 g/mol. Its IUPAC name is tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate
PubChem CID158296179
Molecular FormulaC48H46Cl2N6O6
Molecular Weight873.84 g/mol
Exact Mass872.29
IUPAC Nametert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2ccc(N3CCn4c(c(Cl)c5ccccc54)C3=O)cc21.CC(C)(C)OC(=O)Cn1ccc2ccc(NC(=O)c3[nH]c4ccccc4c3Cl)cc21
InChIInChI=1S/C25H24ClN3O3.C23H22ClN3O3/c1-25(2,3)32-21(30)15-27-11-10-16-8-9-17(14-20(16)27)28-12-13-29-19-7-5-4-6-18(19)22(26)23(29)24(28)31;1-23(2,3)30-19(28)13-27-11-10-14-8-9-15(12-18(14)27)25-22(29)21-20(24)16-6-4-5-7-17(16)26-21/h4-11,14H,12-13,15H2,1-3H3;4-12,26H,13H2,1-3H3,(H,25,29)
InChIKeyGLXXIWBRIGMIIZ-UHFFFAOYSA-N
XLogP10.62
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.84
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate with MolForge

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Related Compounds

tert-Butyl 2-(6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl)-1H-indol-1-yl)acetate
CID 59473664
2-(6-(10-Chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl)-1H-indol-1-yl)acetic acid
CID 59473692
tert-Butyl 2-(6-(3-chloro-1H-indole-2-carboxamido)-1H-indol-1-yl)acetate
CID 59473712
2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetic acid
CID 68425486
2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]-3,3-dimethylbutanoic acid;2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetic acid
CID 68426078
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(1H-indol-6-yl)piperazin-1-yl]methanone
CID 134515738
6-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-(1H-indol-6-ylcarbamoyl)-1-methylpyrrol-3-yl]-1H-indole-2-carboxamide
CID 139676460
3-[5-(3-chloro-1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 155453502
tert-butyl 2-(6-aminoindol-1-yl)acetate;tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate;3-chloro-1H-indole-2-carboxylic acid;2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetic acid;ethyl 3-chloro-1H-indole-2-carboxylate;ethyl 1H-indole-2-carboxylate
CID 159482014
2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]-3,3-dimethylbutanoic acid
CID 68426079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate (CID 158296179) is tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1ccc2ccc(N3CCn4c(c(Cl)c5ccccc54)C3=O)cc21.CC(C)(C)OC(=O)Cn1ccc2ccc(NC(=O)c3[nH]c4ccccc4c3Cl)cc21.
What is the InChIKey of tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate?
The InChIKey is GLXXIWBRIGMIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3.C23H22ClN3O3/c1-25(2,3)32-21(30)15-27-11-10-16-8-9-17(14-20(16)27)28-12-13-29-19-7-5-4-6-18(19)22(26)23(29)24(28)31;1-23(2,3)30-19(28)13-27-11-10-14-8-9-15(12-18(14)27)25-22(29)21-20(24)16-6-4-5-7-17(16)26-21/h4-11,14H,12-13,15H2,1-3H3;4-12,26H,13H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate?
tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate has a molecular weight of 873.84 g/mol, XLogP of 10.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate;tert-butyl 2-[6-(10-chloro-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)indol-1-yl]acetate is sourced from PubChem (CID 158296179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).