1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

C52H56FN9O8 — CID 166152575

IUPAC1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
SMILESCOc1cc(C(=O)NC2CCC(=O)NC2=O)c2nc(C)n(CC(=O)N3CCN(CCn4c(C(=O)O)c(CCCOc5cccc6cc(F)ccc56)c5ccc(C)c(-c6c(C)nn(C)c6C)c54)CC3)c2c1
InChIInChI=1S/C52H56FN9O8/c1-29-12-14-38-37(10-8-24-70-42-11-7-9-33-25-34(53)13-15-36(33)42)49(52(67)68)61(48(38)45(29)46-30(2)57-58(5)31(46)3)23-20-59-18-21-60(22-19-59)44(64)28-62-32(4)54-47-39(26-35(69-6)27-41(47)62)50(65)55-40-16-17-43(63)56-51(40)66/h7,9,11-15,25-27,40H,8,10,16-24,28H2,1-6H3,(H,55,65)(H,67,68)(H,56,63,66)
InChIKeyWYUNLPSIQADRCZ-UHFFFAOYSA-N
MW954.07 g/mol
LogP6.02
Rot. Bonds15

About 1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 166152575) has the molecular formula C52H56FN9O8 and a molecular weight of 954.07 g/mol. Its IUPAC name is 1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
PubChem CID166152575
Molecular FormulaC52H56FN9O8
Molecular Weight954.07 g/mol
Exact Mass953.42
IUPAC Name1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
SMILESCOc1cc(C(=O)NC2CCC(=O)NC2=O)c2nc(C)n(CC(=O)N3CCN(CCn4c(C(=O)O)c(CCCOc5cccc6cc(F)ccc56)c5ccc(C)c(-c6c(C)nn(C)c6C)c54)CC3)c2c1
InChIInChI=1S/C52H56FN9O8/c1-29-12-14-38-37(10-8-24-70-42-11-7-9-33-25-34(53)13-15-36(33)42)49(52(67)68)61(48(38)45(29)46-30(2)57-58(5)31(46)3)23-20-59-18-21-60(22-19-59)44(64)28-62-32(4)54-47-39(26-35(69-6)27-41(47)62)50(65)55-40-16-17-43(63)56-51(40)66/h7,9,11-15,25-27,40H,8,10,16-24,28H2,1-6H3,(H,55,65)(H,67,68)(H,56,63,66)
InChIKeyWYUNLPSIQADRCZ-UHFFFAOYSA-N
XLogP6.02
TPSA195.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.07
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 166152575) is 1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is COc1cc(C(=O)NC2CCC(=O)NC2=O)c2nc(C)n(CC(=O)N3CCN(CCn4c(C(=O)O)c(CCCOc5cccc6cc(F)ccc56)c5ccc(C)c(-c6c(C)nn(C)c6C)c54)CC3)c2c1.
What is the InChIKey of 1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The InChIKey is WYUNLPSIQADRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56FN9O8/c1-29-12-14-38-37(10-8-24-70-42-11-7-9-33-25-34(53)13-15-36(33)42)49(52(67)68)61(48(38)45(29)46-30(2)57-58(5)31(46)3)23-20-59-18-21-60(22-19-59)44(64)28-62-32(4)54-47-39(26-35(69-6)27-41(47)62)50(65)55-40-16-17-43(63)56-51(40)66/h7,9,11-15,25-27,40H,8,10,16-24,28H2,1-6H3,(H,55,65)(H,67,68)(H,56,63,66).
What are the key properties of 1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid has a molecular weight of 954.07 g/mol, XLogP of 6.02, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-6-methoxy-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 166152575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).