3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate

C64H66Cl3N11O9 — CID 159737562

IUPAC3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESCCn1cc(C(=O)C(=O)OC)c2cc(Cl)ccc21.CCn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21.CN(C)CCCn1nc(CC(N)=O)c2ccccc21.COC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C26H26ClN5O2.C14H20N4O.C13H12ClNO3.C11H8ClNO3/c1-4-31-15-19(18-14-16(27)10-11-20(18)31)22-23(26(34)28-25(22)33)24-17-8-5-6-9-21(17)32(29-24)13-7-12-30(2)3;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19;1-3-15-7-10(12(16)13(17)18-2)9-6-8(14)4-5-11(9)15;1-16-11(15)10(14)8-5-13-9-3-2-6(12)4-7(8)9/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3,(H,28,33,34);3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19);4-7H,3H2,1-2H3;2-5,13H,1H3
InChIKeyNCAKGJMEEYCSKS-UHFFFAOYSA-N
MW1239.66 g/mol
LogP10.05
Rot. Bonds18

About 3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate

3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate (PubChem CID 159737562) has the molecular formula C64H66Cl3N11O9 and a molecular weight of 1239.66 g/mol. Its IUPAC name is 3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
PubChem CID159737562
Molecular FormulaC64H66Cl3N11O9
Molecular Weight1239.66 g/mol
Exact Mass1237.41
IUPAC Name3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESCCn1cc(C(=O)C(=O)OC)c2cc(Cl)ccc21.CCn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21.CN(C)CCCn1nc(CC(N)=O)c2ccccc21.COC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C26H26ClN5O2.C14H20N4O.C13H12ClNO3.C11H8ClNO3/c1-4-31-15-19(18-14-16(27)10-11-20(18)31)22-23(26(34)28-25(22)33)24-17-8-5-6-9-21(17)32(29-24)13-7-12-30(2)3;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19;1-3-15-7-10(12(16)13(17)18-2)9-6-8(14)4-5-11(9)15;1-16-11(15)10(14)8-5-13-9-3-2-6(12)4-7(8)9/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3,(H,28,33,34);3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19);4-7H,3H2,1-2H3;2-5,13H,1H3
InChIKeyNCAKGJMEEYCSKS-UHFFFAOYSA-N
XLogP10.05
TPSA243.77 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.66
LogP ≤ 510.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate with MolForge

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Related Compounds

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
CID 157528517
CID 157528517
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
bis(5-chloropent-1-yne);2-(1H-indol-3-yl)acetamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate;methyl 2-oxo-2-(1-pent-4-ynylindol-3-yl)acetate;2-(1-pent-4-ynylindol-3-yl)acetamide
CID 157655834
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
2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 158198542
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
1,6-dimethylindole;3-(1,6-dimethylindol-3-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione;2-(1,6-dimethylindol-3-yl)-2-oxoacetyl chloride;1-(1H-indol-3-yl)-N,N-dimethylmethanamine;6-methyl-1H-indole;N-[(1-methylindol-3-yl)methyl]methanimine;1-methyl-3-(2-propan-2-yloxyprop-2-enyl)indole;oxalyl dichloride
CID 158959711
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of 3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate (CID 159737562) is 3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for 3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for 3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate is CCn1cc(C(=O)C(=O)OC)c2cc(Cl)ccc21.CCn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21.CN(C)CCCn1nc(CC(N)=O)c2ccccc21.COC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is NCAKGJMEEYCSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2.C14H20N4O.C13H12ClNO3.C11H8ClNO3/c1-4-31-15-19(18-14-16(27)10-11-20(18)31)22-23(26(34)28-25(22)33)24-17-8-5-6-9-21(17)32(29-24)13-7-12-30(2)3;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19;1-3-15-7-10(12(16)13(17)18-2)9-6-8(14)4-5-11(9)15;1-16-11(15)10(14)8-5-13-9-3-2-6(12)4-7(8)9/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3,(H,28,33,34);3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19);4-7H,3H2,1-2H3;2-5,13H,1H3.
What are the key properties of 3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate?
3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 1239.66 g/mol, XLogP of 10.05, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-ethylindol-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-ethylindol-3-yl)-2-oxoacetate;methyl 2-(5-chloro-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 159737562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).