6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

C38H44ClFN4O5 — CID 175590107

IUPAC6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)O)n(CCCCN(C)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C38H44ClFN4O5/c1-23-32(24(2)43(7)41-23)33-30(39)18-17-29-28(13-11-21-48-31-14-10-12-25-22-26(40)15-16-27(25)31)35(36(45)46)44(34(29)33)20-9-8-19-42(6)37(47)49-38(3,4)5/h10,12,14-18,22H,8-9,11,13,19-21H2,1-7H3,(H,45,46)
InChIKeyNUJNQOVBSDTIHE-UHFFFAOYSA-N
MW691.24 g/mol
LogP8.96
Rot. Bonds12

About 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid

6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (PubChem CID 175590107) has the molecular formula C38H44ClFN4O5 and a molecular weight of 691.24 g/mol. Its IUPAC name is 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
PubChem CID175590107
Molecular FormulaC38H44ClFN4O5
Molecular Weight691.24 g/mol
Exact Mass690.30
IUPAC Name6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)O)n(CCCCN(C)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C38H44ClFN4O5/c1-23-32(24(2)43(7)41-23)33-30(39)18-17-29-28(13-11-21-48-31-14-10-12-25-22-26(40)15-16-27(25)31)35(36(45)46)44(34(29)33)20-9-8-19-42(6)37(47)49-38(3,4)5/h10,12,14-18,22H,8-9,11,13,19-21H2,1-7H3,(H,45,46)
InChIKeyNUJNQOVBSDTIHE-UHFFFAOYSA-N
XLogP8.96
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.24
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid (CID 175590107) is 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)O)n(CCCCN(C)C(=O)OC(C)(C)C)c12.
What is the InChIKey of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
The InChIKey is NUJNQOVBSDTIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClFN4O5/c1-23-32(24(2)43(7)41-23)33-30(39)18-17-29-28(13-11-21-48-31-14-10-12-25-22-26(40)15-16-27(25)31)35(36(45)46)44(34(29)33)20-9-8-19-42(6)37(47)49-38(3,4)5/h10,12,14-18,22H,8-9,11,13,19-21H2,1-7H3,(H,45,46).
What are the key properties of 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid?
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid has a molecular weight of 691.24 g/mol, XLogP of 8.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 175590107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).