3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate

C44H36Br2Cl2N6O8 — CID 158700534

IUPAC3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESC.COC(=O)C(=O)c1c(Cl)[nH]c2ccc(Br)cc12.COc1ccc2[nH]cc(C3=C(c4c(Cl)[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1.COc1ccc2[nH]cc(CC(N)=O)c2c1
InChIInChI=1S/C21H13BrClN3O3.C11H7BrClNO3.C11H12N2O2.CH4/c1-29-10-3-5-14-11(7-10)13(8-24-14)17-18(21(28)26-20(17)27)16-12-6-9(22)2-4-15(12)25-19(16)23;1-17-11(16)9(15)8-6-4-5(12)2-3-7(6)14-10(8)13;1-15-8-2-3-10-9(5-8)7(6-13-10)4-11(12)14;/h2-8,24-25H,1H3,(H,26,27,28);2-4,14H,1H3;2-3,5-6,13H,4H2,1H3,(H2,12,14);1H4
InChIKeyIHMIWIBFFIWLRF-UHFFFAOYSA-N
MW1007.52 g/mol
LogP9.42
Rot. Bonds8

About 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate

3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate (PubChem CID 158700534) has the molecular formula C44H36Br2Cl2N6O8 and a molecular weight of 1007.52 g/mol. Its IUPAC name is 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
PubChem CID158700534
Molecular FormulaC44H36Br2Cl2N6O8
Molecular Weight1007.52 g/mol
Exact Mass1004.03
IUPAC Name3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESC.COC(=O)C(=O)c1c(Cl)[nH]c2ccc(Br)cc12.COc1ccc2[nH]cc(C3=C(c4c(Cl)[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1.COc1ccc2[nH]cc(CC(N)=O)c2c1
InChIInChI=1S/C21H13BrClN3O3.C11H7BrClNO3.C11H12N2O2.CH4/c1-29-10-3-5-14-11(7-10)13(8-24-14)17-18(21(28)26-20(17)27)16-12-6-9(22)2-4-15(12)25-19(16)23;1-17-11(16)9(15)8-6-4-5(12)2-3-7(6)14-10(8)13;1-15-8-2-3-10-9(5-8)7(6-13-10)4-11(12)14;/h2-8,24-25H,1H3,(H,26,27,28);2-4,14H,1H3;2-3,5-6,13H,4H2,1H3,(H2,12,14);1H4
InChIKeyIHMIWIBFFIWLRF-UHFFFAOYSA-N
XLogP9.42
TPSA214.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.52
LogP ≤ 59.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-1H-indol-3-yl)-N-[(E)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-2-oxoacetamide
CID 145949524
3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 58936627
3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 58936628
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
3-(2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 158091807
N-benzyl-2-(1H-indol-3-yl)-N-methyl-2-oxoacetamide;2-(5-bromo-1H-indol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxoacetamide;2-(5-bromo-1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide;N,N-dibenzyl-2-(1-methylindol-3-yl)-2-oxoacetamide
CID 158111577
CID 158332380
CID 158332380
3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 158347296
3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 158855878
3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol;methane
CID 161380633
N-benzyl-2-(1H-indol-3-yl)-N-methyl-2-oxoacetamide;2-(5-bromo-1H-indol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxoacetamide;2-(5-bromo-1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide;N,N-dibenzyl-2-(1-methylindol-3-yl)-2-oxoacetamide;molecular hydrogen
CID 161477505
anisole;tris(4-chlorobenzamide);2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[1-(4-chlorobenzoyl)-2-methylpyrrol-3-yl]acetic acid;5-methoxy-2-methylindole-1-carbaldehyde;2-(2-methyl-1H-pyrrol-3-yl)acetic acid;propanoic acid
CID 161828559

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate (CID 158700534) is 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate is C.COC(=O)C(=O)c1c(Cl)[nH]c2ccc(Br)cc12.COc1ccc2[nH]cc(C3=C(c4c(Cl)[nH]c5ccc(Br)cc45)C(=O)NC3=O)c2c1.COc1ccc2[nH]cc(CC(N)=O)c2c1.
What is the InChIKey of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is IHMIWIBFFIWLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3O3.C11H7BrClNO3.C11H12N2O2.CH4/c1-29-10-3-5-14-11(7-10)13(8-24-14)17-18(21(28)26-20(17)27)16-12-6-9(22)2-4-15(12)25-19(16)23;1-17-11(16)9(15)8-6-4-5(12)2-3-7(6)14-10(8)13;1-15-8-2-3-10-9(5-8)7(6-13-10)4-11(12)14;/h2-8,24-25H,1H3,(H,26,27,28);2-4,14H,1H3;2-3,5-6,13H,4H2,1H3,(H2,12,14);1H4.
What are the key properties of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?
3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 1007.52 g/mol, XLogP of 9.42, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 158700534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).