sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate

C34H42Br2ClN10NaO3 — CID 159055985

IUPACsodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate
SMILESCCO.CCOc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1.CC[O-].Clc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1.[Na+]
InChIInChI=1S/C16H18BrN5O.C14H13BrClN5.C2H6O.C2H5O.Na/c1-2-23-16-20-13-11-4-3-10(17)9-12(11)19-14(13)15(21-16)22-7-5-18-6-8-22;15-8-1-2-9-10(7-8)18-12-11(9)19-14(16)20-13(12)21-5-3-17-4-6-21;2*1-2-3;/h3-4,9,18-19H,2,5-8H2,1H3;1-2,7,17-18H,3-6H2;3H,2H2,1H3;2H2,1H3;/q;;;-1;+1
InChIKeyJXWCBUWWXLKCFM-UHFFFAOYSA-N
MW857.03 g/mol
LogP1.99
Rot. Bonds4

About sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate

sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate (PubChem CID 159055985) has the molecular formula C34H42Br2ClN10NaO3 and a molecular weight of 857.03 g/mol. Its IUPAC name is sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate.

Molecular Properties

Compound Namesodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate
PubChem CID159055985
Molecular FormulaC34H42Br2ClN10NaO3
Molecular Weight857.03 g/mol
Exact Mass854.14
IUPAC Namesodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate
SMILESCCO.CCOc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1.CC[O-].Clc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1.[Na+]
InChIInChI=1S/C16H18BrN5O.C14H13BrClN5.C2H6O.C2H5O.Na/c1-2-23-16-20-13-11-4-3-10(17)9-12(11)19-14(13)15(21-16)22-7-5-18-6-8-22;15-8-1-2-9-10(7-8)18-12-11(9)19-14(16)20-13(12)21-5-3-17-4-6-21;2*1-2-3;/h3-4,9,18-19H,2,5-8H2,1H3;1-2,7,17-18H,3-6H2;3H,2H2,1H3;2H2,1H3;/q;;;-1;+1
InChIKeyJXWCBUWWXLKCFM-UHFFFAOYSA-N
XLogP1.99
TPSA166.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.03
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate with MolForge

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Launch Full Analysis

Related Compounds

7-bromo-2-ethoxy-4-(piperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 58118483
7-bromo-2-chloro-4-(piperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 58118544
7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indol-3-ium
CID 123408190
7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole
CID 157185776
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine
CID 158672793
6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine
CID 159104200
(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole
CID 163456690
(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-methylpyrimidin-2-amine;2-[[6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)indol-1-yl]methoxy]ethyl-trimethylsilane
CID 163779430

Frequently Asked Questions

What is the IUPAC name of sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate?
The IUPAC name of sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate (CID 159055985) is sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate.
What is the SMILES notation for sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate?
The canonical SMILES for sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate is CCO.CCOc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1.CC[O-].Clc1nc(N2CCNCC2)c2[nH]c3cc(Br)ccc3c2n1.[Na+].
What is the InChIKey of sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate?
The InChIKey is JXWCBUWWXLKCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O.C14H13BrClN5.C2H6O.C2H5O.Na/c1-2-23-16-20-13-11-4-3-10(17)9-12(11)19-14(13)15(21-16)22-7-5-18-6-8-22;15-8-1-2-9-10(7-8)18-12-11(9)19-14(16)20-13(12)21-5-3-17-4-6-21;2*1-2-3;/h3-4,9,18-19H,2,5-8H2,1H3;1-2,7,17-18H,3-6H2;3H,2H2,1H3;2H2,1H3;/q;;;-1;+1.
What are the key properties of sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate?
sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate has a molecular weight of 857.03 g/mol, XLogP of 1.99, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate is sourced from PubChem (CID 159055985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).