bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate

C89H79BrCl4N12O6 — CID 157331948

IUPACbromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate
SMILESBrc1ccccc1.CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21.CN(C)CCCn1nc(CC(N)=O)c2ccccc21.COC(=O)C(=O)c1cn(-c2ccccc2)c2ccc(Cl)cc12.Clc1ccc2[nH]ccc2c1.Clc1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C30H26ClN5O2.C17H12ClNO3.C14H10ClN.C14H20N4O.C8H6ClN.C6H5Br/c1-34(2)15-8-16-36-25-12-7-6-11-21(25)28(33-36)27-26(29(37)32-30(27)38)23-18-35(20-9-4-3-5-10-20)24-14-13-19(31)17-22(23)24;1-22-17(21)16(20)14-10-19(12-5-3-2-4-6-12)15-8-7-11(18)9-13(14)15;15-12-6-7-14-11(10-12)8-9-16(14)13-4-2-1-3-5-13;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19;9-7-1-2-8-6(5-7)3-4-10-8;7-6-4-2-1-3-5-6/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H,32,37,38);2-10H,1H3;1-10H;3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19);1-5,10H;1-5H
InChIKeyBFJWAJLYWRBULI-UHFFFAOYSA-N
MW1634.40 g/mol
LogP19.36
Rot. Bonds17

About bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate

bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate (PubChem CID 157331948) has the molecular formula C89H79BrCl4N12O6 and a molecular weight of 1634.40 g/mol. Its IUPAC name is bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namebromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate
PubChem CID157331948
Molecular FormulaC89H79BrCl4N12O6
Molecular Weight1634.40 g/mol
Exact Mass1630.42
IUPAC Namebromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate
SMILESBrc1ccccc1.CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21.CN(C)CCCn1nc(CC(N)=O)c2ccccc21.COC(=O)C(=O)c1cn(-c2ccccc2)c2ccc(Cl)cc12.Clc1ccc2[nH]ccc2c1.Clc1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C30H26ClN5O2.C17H12ClNO3.C14H10ClN.C14H20N4O.C8H6ClN.C6H5Br/c1-34(2)15-8-16-36-25-12-7-6-11-21(25)28(33-36)27-26(29(37)32-30(27)38)23-18-35(20-9-4-3-5-10-20)24-14-13-19(31)17-22(23)24;1-22-17(21)16(20)14-10-19(12-5-3-2-4-6-12)15-8-7-11(18)9-13(14)15;15-12-6-7-14-11(10-12)8-9-16(14)13-4-2-1-3-5-13;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19;9-7-1-2-8-6(5-7)3-4-10-8;7-6-4-2-1-3-5-6/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H,32,37,38);2-10H,1H3;1-10H;3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19);1-5,10H;1-5H
InChIKeyBFJWAJLYWRBULI-UHFFFAOYSA-N
XLogP19.36
TPSA205.33 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.40
LogP ≤ 519.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate with MolForge

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Related Compounds

potassium;sodium;azane;3-bromopyridine;3-chloro-N,N-dimethylpropan-1-amine;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione;hydride;2-(2H-indazol-3-yl)acetamide;2-(2H-indazol-3-yl)acetic acid;1H-indole;methyl 2-oxo-2-(1-pyridin-3-ylindol-3-yl)acetate;2-methylpropan-2-olate;oxolane;1-pyridin-3-ylindole;hydrate
CID 157327508
5-bromo-N-[1-(1-methylpyrazol-4-yl)ethyl]-1H-indole-2-carboxamide;5-chloro-N-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-1H-indole-2-carboxamide;5-chloro-N-[(1-methylpiperidin-4-yl)-phenylmethyl]-1H-indole-2-carboxamide;5-chloro-N-[1-(1-methylpyrazol-4-yl)propyl]-1H-indole-2-carboxamide;5-chloro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;5-chloro-N-(4-phenyloxan-4-yl)-1H-indole-2-carboxamide
CID 157356102
3-(2-chloro-1H-indol-3-yl)-4-(1-cyclohex-2-en-1-ylindol-3-yl)pyrrole-2,5-dione;2-(1-cyclohex-2-en-1-ylindol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 157579073
2-(5-chloro-2H-indazol-3-yl)acetic acid;2-(5-chloro-2H-indazol-3-yl)-N-methylacetamide;2-(chloromethyl)oxirane;5-chloro-2-nitrobenzaldehyde;1,2-dibromoethane;ethane;2-(1H-indol-3-yl)-2-oxoacetic acid;methyl 2-[1-(2-bromoethyl)indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 157613844
3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 158009100
sodium;azane;3-bromopyridine;3-chloro-N,N-dimethylpropan-1-amine;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;hydride;2-(2H-indazol-3-yl)acetamide;2-(2H-indazol-3-yl)acetic acid;1H-indole;methyl 2-oxo-2-(1-pyridin-3-ylindol-3-yl)acetate;1-pyridin-3-ylindole;hydrate
CID 158086519
potassium;bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate;2-methylpropan-2-olate;oxolane
CID 158198455
CID 158464716
CID 158464716
3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 158848053
CID 158961873
CID 158961873
2-(5-chloro-2H-indazol-3-yl)acetic acid;2-(5-chloro-2H-indazol-3-yl)-N-methylacetamide;2-(chloromethyl)oxirane;5-chloro-2-nitrobenzaldehyde;2-[5-chloro-1-(oxiran-2-ylmethyl)indazol-3-yl]-N-methylacetamide;1,2-dibromoethane;ethane;2-(1H-indol-3-yl)-2-oxoacetic acid;methane;methyl 2-[1-(2-bromoethyl)indol-3-yl]-2-oxoacetate;methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 158970629
potassium;sodium;3-bromopyridine;3-chloro-N,N-dimethylpropan-1-amine;3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-phenylindol-3-yl)pyrrole-2,5-dione;hydride;methyl 2-[1-[3-(dimethylamino)propyl]indol-3-yl]-2-oxoacetate;2-methylpropan-2-olate;oxolane;2-(1-pyridin-3-ylindazol-3-yl)acetamide
CID 159195251

Frequently Asked Questions

What is the IUPAC name of bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate?
The IUPAC name of bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate (CID 157331948) is bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate.
What is the SMILES notation for bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate?
The canonical SMILES for bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate is Brc1ccccc1.CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21.CN(C)CCCn1nc(CC(N)=O)c2ccccc21.COC(=O)C(=O)c1cn(-c2ccccc2)c2ccc(Cl)cc12.Clc1ccc2[nH]ccc2c1.Clc1ccc2c(ccn2-c2ccccc2)c1.
What is the InChIKey of bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate?
The InChIKey is BFJWAJLYWRBULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O2.C17H12ClNO3.C14H10ClN.C14H20N4O.C8H6ClN.C6H5Br/c1-34(2)15-8-16-36-25-12-7-6-11-21(25)28(33-36)27-26(29(37)32-30(27)38)23-18-35(20-9-4-3-5-10-20)24-14-13-19(31)17-22(23)24;1-22-17(21)16(20)14-10-19(12-5-3-2-4-6-12)15-8-7-11(18)9-13(14)15;15-12-6-7-14-11(10-12)8-9-16(14)13-4-2-1-3-5-13;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19;9-7-1-2-8-6(5-7)3-4-10-8;7-6-4-2-1-3-5-6/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H,32,37,38);2-10H,1H3;1-10H;3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19);1-5,10H;1-5H.
What are the key properties of bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate?
bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate has a molecular weight of 1634.40 g/mol, XLogP of 19.36, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;5-chloro-1H-indole;5-chloro-1-phenylindole;3-(5-chloro-1-phenylindol-3-yl)-4-[1-[3-(dimethylamino)propyl]indazol-3-yl]pyrrole-2,5-dione;2-[1-[3-(dimethylamino)propyl]indazol-3-yl]acetamide;methyl 2-(5-chloro-1-phenylindol-3-yl)-2-oxoacetate is sourced from PubChem (CID 157331948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).