4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine

C81H93N13O6 — CID 157266761

IUPAC4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCN)C(C)C.CC(C)N(CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C(C)C)C(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1)C(C)C.O=C(O)c1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc(C(=O)O)cc6)[nH]c5c4)ccc3C2)cc1
InChIInChI=1S/C44H54N8O2.C29H19N3O4.C8H20N2/c1-27(2)51(28(3)4)23-21-45-43(53)33-13-9-31(10-14-33)41-47-37-19-17-35(25-39(37)49-41)36-18-20-38-40(26-36)50-42(48-38)32-11-15-34(16-12-32)44(54)46-22-24-52(29(5)6)30(7)8;33-28(34)18-5-1-16(2-6-18)24-15-22-10-9-20(13-25(22)30-24)21-11-12-23-26(14-21)32-27(31-23)17-3-7-19(8-4-17)29(35)36;1-7(2)10(6-5-9)8(3)4/h9-20,25-30H,21-24H2,1-8H3,(H,45,53)(H,46,54)(H,47,49)(H,48,50);1-14H,15H2,(H,31,32)(H,33,34)(H,35,36);7-8H,5-6,9H2,1-4H3
InChIKeyAYBWPHBCZHJVOQ-UHFFFAOYSA-N
MW1344.72 g/mol
LogP15.17
Rot. Bonds24

About 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine

4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 157266761) has the molecular formula C81H93N13O6 and a molecular weight of 1344.72 g/mol. Its IUPAC name is 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID157266761
Molecular FormulaC81H93N13O6
Molecular Weight1344.72 g/mol
Exact Mass1343.74
IUPAC Name4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCN)C(C)C.CC(C)N(CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C(C)C)C(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1)C(C)C.O=C(O)c1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc(C(=O)O)cc6)[nH]c5c4)ccc3C2)cc1
InChIInChI=1S/C44H54N8O2.C29H19N3O4.C8H20N2/c1-27(2)51(28(3)4)23-21-45-43(53)33-13-9-31(10-14-33)41-47-37-19-17-35(25-39(37)49-41)36-18-20-38-40(26-36)50-42(48-38)32-11-15-34(16-12-32)44(54)46-22-24-52(29(5)6)30(7)8;33-28(34)18-5-1-16(2-6-18)24-15-22-10-9-20(13-25(22)30-24)21-11-12-23-26(14-21)32-27(31-23)17-3-7-19(8-4-17)29(35)36;1-7(2)10(6-5-9)8(3)4/h9-20,25-30H,21-24H2,1-8H3,(H,45,53)(H,46,54)(H,47,49)(H,48,50);1-14H,15H2,(H,31,32)(H,33,34)(H,35,36);7-8H,5-6,9H2,1-4H3
InChIKeyAYBWPHBCZHJVOQ-UHFFFAOYSA-N
XLogP15.17
TPSA266.94 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001344.72
LogP ≤ 515.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 157266761) is 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCN)C(C)C.CC(C)N(CCNC(=O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)NCCN(C(C)C)C(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1)C(C)C.O=C(O)c1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc(C(=O)O)cc6)[nH]c5c4)ccc3C2)cc1.
What is the InChIKey of 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is AYBWPHBCZHJVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N8O2.C29H19N3O4.C8H20N2/c1-27(2)51(28(3)4)23-21-45-43(53)33-13-9-31(10-14-33)41-47-37-19-17-35(25-39(37)49-41)36-18-20-38-40(26-36)50-42(48-38)32-11-15-34(16-12-32)44(54)46-22-24-52(29(5)6)30(7)8;33-28(34)18-5-1-16(2-6-18)24-15-22-10-9-20(13-25(22)30-24)21-11-12-23-26(14-21)32-27(31-23)17-3-7-19(8-4-17)29(35)36;1-7(2)10(6-5-9)8(3)4/h9-20,25-30H,21-24H2,1-8H3,(H,45,53)(H,46,54)(H,47,49)(H,48,50);1-14H,15H2,(H,31,32)(H,33,34)(H,35,36);7-8H,5-6,9H2,1-4H3.
What are the key properties of 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine?
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 1344.72 g/mol, XLogP of 15.17, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 157266761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).