3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate

C72H62Br2N6O11 — CID 158844030

IUPAC3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](O)CC1.COc1ccc(CN2C(=O)C(c3c[nH]c4ccccc34)=C(c3c(Br)[nH]c4ccccc34)C2=O)cc1.COc1ccc(CN2C(=O)C(c3c[nH]c4ccccc34)=C(c3c(Br)n(C4C=C[C@H](OC(C)=O)CC4)c4ccccc34)C2=O)cc1
InChIInChI=1S/C36H30BrN3O5.C28H20BrN3O3.C8H12O3/c1-21(41)45-25-17-13-23(14-18-25)40-30-10-6-4-8-27(30)31(34(40)37)33-32(28-19-38-29-9-5-3-7-26(28)29)35(42)39(36(33)43)20-22-11-15-24(44-2)16-12-22;1-35-17-12-10-16(11-13-17)15-32-27(33)24(20-14-30-21-8-4-2-6-18(20)21)25(28(32)34)23-19-7-3-5-9-22(19)31-26(23)29;1-6(9)11-8-4-2-7(10)3-5-8/h3-13,15-17,19,23,25,38H,14,18,20H2,1-2H3;2-14,30-31H,15H2,1H3;2,4,7-8,10H,3,5H2,1H3/t23?,25-;;7-,8+/m0.1/s1
InChIKeyIYPFZQGCRWPGIW-LSAFRJLHSA-N
MW1347.13 g/mol
LogP13.73
Rot. Bonds13

About 3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate

3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate (PubChem CID 158844030) has the molecular formula C72H62Br2N6O11 and a molecular weight of 1347.13 g/mol. Its IUPAC name is 3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate
PubChem CID158844030
Molecular FormulaC72H62Br2N6O11
Molecular Weight1347.13 g/mol
Exact Mass1344.28
IUPAC Name3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](O)CC1.COc1ccc(CN2C(=O)C(c3c[nH]c4ccccc34)=C(c3c(Br)[nH]c4ccccc34)C2=O)cc1.COc1ccc(CN2C(=O)C(c3c[nH]c4ccccc34)=C(c3c(Br)n(C4C=C[C@H](OC(C)=O)CC4)c4ccccc34)C2=O)cc1
InChIInChI=1S/C36H30BrN3O5.C28H20BrN3O3.C8H12O3/c1-21(41)45-25-17-13-23(14-18-25)40-30-10-6-4-8-27(30)31(34(40)37)33-32(28-19-38-29-9-5-3-7-26(28)29)35(42)39(36(33)43)20-22-11-15-24(44-2)16-12-22;1-35-17-12-10-16(11-13-17)15-32-27(33)24(20-14-30-21-8-4-2-6-18(20)21)25(28(32)34)23-19-7-3-5-9-22(19)31-26(23)29;1-6(9)11-8-4-2-7(10)3-5-8/h3-13,15-17,19,23,25,38H,14,18,20H2,1-2H3;2-14,30-31H,15H2,1H3;2,4,7-8,10H,3,5H2,1H3/t23?,25-;;7-,8+/m0.1/s1
InChIKeyIYPFZQGCRWPGIW-LSAFRJLHSA-N
XLogP13.73
TPSA218.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.13
LogP ≤ 513.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate?
The IUPAC name of 3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate (CID 158844030) is 3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for 3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for 3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](O)CC1.COc1ccc(CN2C(=O)C(c3c[nH]c4ccccc34)=C(c3c(Br)[nH]c4ccccc34)C2=O)cc1.COc1ccc(CN2C(=O)C(c3c[nH]c4ccccc34)=C(c3c(Br)n(C4C=C[C@H](OC(C)=O)CC4)c4ccccc34)C2=O)cc1.
What is the InChIKey of 3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate?
The InChIKey is IYPFZQGCRWPGIW-LSAFRJLHSA-N. The full InChI is InChI=1S/C36H30BrN3O5.C28H20BrN3O3.C8H12O3/c1-21(41)45-25-17-13-23(14-18-25)40-30-10-6-4-8-27(30)31(34(40)37)33-32(28-19-38-29-9-5-3-7-26(28)29)35(42)39(36(33)43)20-22-11-15-24(44-2)16-12-22;1-35-17-12-10-16(11-13-17)15-32-27(33)24(20-14-30-21-8-4-2-6-18(20)21)25(28(32)34)23-19-7-3-5-9-22(19)31-26(23)29;1-6(9)11-8-4-2-7(10)3-5-8/h3-13,15-17,19,23,25,38H,14,18,20H2,1-2H3;2-14,30-31H,15H2,1H3;2,4,7-8,10H,3,5H2,1H3/t23?,25-;;7-,8+/m0.1/s1.
What are the key properties of 3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate?
3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate has a molecular weight of 1347.13 g/mol, XLogP of 13.73, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione;[(1R)-4-[2-bromo-3-[4-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl]indol-1-yl]cyclohex-2-en-1-yl] acetate;[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 158844030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).