3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione

C49H39N5O3S — CID 138115784

IUPAC3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione
SMILESCOc1ccc2c(c1)c(C1=C(c3cc(C)sc3C)C(=O)N(Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)C1=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C49H39N5O3S/c1-30-24-38(32(3)58-30)46-47(45-31(2)53(28-33-12-6-5-7-13-33)44-21-20-37(57-4)27-39(44)45)49(56)54(48(46)55)29-34-16-18-35(19-17-34)36-25-42(40-14-8-10-22-50-40)52-43(26-36)41-15-9-11-23-51-41/h5-27H,28-29H2,1-4H3
InChIKeyLSBYVAVUBDVFQV-UHFFFAOYSA-N
MW777.95 g/mol
LogP10.35
Rot. Bonds10

About 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione

3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione (PubChem CID 138115784) has the molecular formula C49H39N5O3S and a molecular weight of 777.95 g/mol. Its IUPAC name is 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione
PubChem CID138115784
Molecular FormulaC49H39N5O3S
Molecular Weight777.95 g/mol
Exact Mass777.28
IUPAC Name3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione
SMILESCOc1ccc2c(c1)c(C1=C(c3cc(C)sc3C)C(=O)N(Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)C1=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C49H39N5O3S/c1-30-24-38(32(3)58-30)46-47(45-31(2)53(28-33-12-6-5-7-13-33)44-21-20-37(57-4)27-39(44)45)49(56)54(48(46)55)29-34-16-18-35(19-17-34)36-25-42(40-14-8-10-22-50-40)52-43(26-36)41-15-9-11-23-51-41/h5-27H,28-29H2,1-4H3
InChIKeyLSBYVAVUBDVFQV-UHFFFAOYSA-N
XLogP10.35
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.95
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione
CID 177060184
3-(5-Methoxy-1,2-dimethyl-1h-indol-3-yl)-1-(9h-fluoren-2-yl)-4-(thiophen-3-yl)-1h-pyrrole-2,5-dione
CID 129757798
3-(5-Methoxy-1,2-dimethyl-1h-indol-3-yl)-4-thienyl-1h-pyrrole-2,5-dione
CID 129758034
4-[5-(4-Bromophenyl)-2-methylthiophen-3-yl]-1-isopropyl-3-(5-methoxy-1,2-dimethyl-1 h-indol-3-yl)-1 h-pyrrole-2,5-dione
CID 129876609
2-Benzyl-6-({2-[3-(1-benzyl-2-methyl-5-methoxy-1h-indol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl]ethyl}amino)-1hbenzo[de]isoquinoline-1,3(2h)-dione
CID 132427234
1-(4-([2,2':6',2''-Terpyridin]-4'-yl)phenyl)-3-(2,5-dimethylthiophen-3-yl)-4-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 138115777
1-(4-([2,2':6',2''-Terpyridin]-4'-yl)benzyl)-3-(2,5-dimethylthiophen-3-yl)-4-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 138115779
5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide
CID 146164832
3-[1-[(4-Fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 3360849
8-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylthieno[3,2-c]quinoline-2-carboxamide
CID 27375628
5-Methoxy-1-(2-piperidin-1-ylethyl)-3-(5-thiophen-3-yl-3-pyridinyl)indole
CID 9888234
3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)indol-2-yl]-N-[2-(dimethylamino)ethyl]-2,2-dimethylpropanamide
CID 16223457

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione (CID 138115784) is 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione is COc1ccc2c(c1)c(C1=C(c3cc(C)sc3C)C(=O)N(Cc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)C1=O)c(C)n2Cc1ccccc1.
What is the InChIKey of 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione?
The InChIKey is LSBYVAVUBDVFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N5O3S/c1-30-24-38(32(3)58-30)46-47(45-31(2)53(28-33-12-6-5-7-13-33)44-21-20-37(57-4)27-39(44)45)49(56)54(48(46)55)29-34-16-18-35(19-17-34)36-25-42(40-14-8-10-22-50-40)52-43(26-36)41-15-9-11-23-51-41/h5-27H,28-29H2,1-4H3.
What are the key properties of 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione?
3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione has a molecular weight of 777.95 g/mol, XLogP of 10.35, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 138115784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).