2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine

C52H55N13O2 — CID 157486280

IUPAC2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
SMILESCN1CCN(c2ccc3nc(-c4ccc(N)c(N)c4)[nH]c3c2)CC1.COc1ccnc(C2=Nc3ccc(C4=Nc5ccc(N6CCN(C)CC6)cc5C4)cc3C2)c1.[C-]#[N+]c1cc(OC)ccn1
InChIInChI=1S/C27H27N5O.C18H22N6.C7H6N2O/c1-31-9-11-32(12-10-31)21-4-6-24-20(14-21)15-25(29-24)18-3-5-23-19(13-18)16-27(30-23)26-17-22(33-2)7-8-28-26;1-23-6-8-24(9-7-23)13-3-5-16-17(11-13)22-18(21-16)12-2-4-14(19)15(20)10-12;1-8-7-5-6(10-2)3-4-9-7/h3-8,13-14,17H,9-12,15-16H2,1-2H3;2-5,10-11H,6-9,19-20H2,1H3,(H,21,22);3-5H,2H3
InChIKeyBWTBURDPUBFIPC-UHFFFAOYSA-N
MW894.10 g/mol
LogP7.98
Rot. Bonds7

About 2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine

2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine (PubChem CID 157486280) has the molecular formula C52H55N13O2 and a molecular weight of 894.10 g/mol. Its IUPAC name is 2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
PubChem CID157486280
Molecular FormulaC52H55N13O2
Molecular Weight894.10 g/mol
Exact Mass893.46
IUPAC Name2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
SMILESCN1CCN(c2ccc3nc(-c4ccc(N)c(N)c4)[nH]c3c2)CC1.COc1ccnc(C2=Nc3ccc(C4=Nc5ccc(N6CCN(C)CC6)cc5C4)cc3C2)c1.[C-]#[N+]c1cc(OC)ccn1
InChIInChI=1S/C27H27N5O.C18H22N6.C7H6N2O/c1-31-9-11-32(12-10-31)21-4-6-24-20(14-21)15-25(29-24)18-3-5-23-19(13-18)16-27(30-23)26-17-22(33-2)7-8-28-26;1-23-6-8-24(9-7-23)13-3-5-16-17(11-13)22-18(21-16)12-2-4-14(19)15(20)10-12;1-8-7-5-6(10-2)3-4-9-7/h3-8,13-14,17H,9-12,15-16H2,1-2H3;2-5,10-11H,6-9,19-20H2,1H3,(H,21,22);3-5H,2H3
InChIKeyBWTBURDPUBFIPC-UHFFFAOYSA-N
XLogP7.98
TPSA167.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.10
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine with MolForge

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Related Compounds

4-[6-(4-butylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-nitroaniline;6-(4-butylpiperazin-1-yl)-2-(2-pyridin-2-yl-3H-indol-5-yl)-1H-benzimidazole;2-isocyanopyridine
CID 158837231
4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
CID 163663064
2-[2-(4-ethyl-2,6-difluorophenyl)-3H-indol-5-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 59161404
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
2-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]quinoxaline
CID 160585473
2-(1,3-benzodioxol-5-yl)-6-[6-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-1H-benzimidazole
CID 161227542
azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
6-(4-methylpiperazin-1-yl)-2-[2-[4-(6-prop-2-ynoxyhexoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 134157712

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine?
The IUPAC name of 2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine (CID 157486280) is 2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine?
The canonical SMILES for 2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine is CN1CCN(c2ccc3nc(-c4ccc(N)c(N)c4)[nH]c3c2)CC1.COc1ccnc(C2=Nc3ccc(C4=Nc5ccc(N6CCN(C)CC6)cc5C4)cc3C2)c1.[C-]#[N+]c1cc(OC)ccn1.
What is the InChIKey of 2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine?
The InChIKey is BWTBURDPUBFIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O.C18H22N6.C7H6N2O/c1-31-9-11-32(12-10-31)21-4-6-24-20(14-21)15-25(29-24)18-3-5-23-19(13-18)16-27(30-23)26-17-22(33-2)7-8-28-26;1-23-6-8-24(9-7-23)13-3-5-16-17(11-13)22-18(21-16)12-2-4-14(19)15(20)10-12;1-8-7-5-6(10-2)3-4-9-7/h3-8,13-14,17H,9-12,15-16H2,1-2H3;2-5,10-11H,6-9,19-20H2,1H3,(H,21,22);3-5H,2H3.
What are the key properties of 2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine?
2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine has a molecular weight of 894.10 g/mol, XLogP of 7.98, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-4-methoxypyridine;2-(4-methoxy-2-pyridinyl)-5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indole;4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 157486280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).