3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid)

C92H80Cl2F6N8O11 — CID 165031725

IUPAC3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid)
SMILESCOc1ccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c(Cl)c1.COc1ccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c(F)c1.COc1ccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c(F)c1.Cc1cccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c1Cl
InChIInChI=1S/C23H20ClFN2O3.C23H20ClFN2O2.2C23H20F2N2O3/c1-11(2)19-20(15-5-4-13(30-3)10-17(15)24)22(23(28)29)27-21(19)16-8-12(25)9-18-14(16)6-7-26-18;1-11(2)18-19(15-6-4-5-12(3)20(15)24)22(23(28)29)27-21(18)16-9-13(25)10-17-14(16)7-8-26-17;2*1-11(2)19-20(15-5-4-13(30-3)10-17(15)25)22(23(28)29)27-21(19)16-8-12(24)9-18-14(16)6-7-26-18/h4-11,26-27H,1-3H3,(H,28,29);4-11,26-27H,1-3H3,(H,28,29);2*4-11,26-27H,1-3H3,(H,28,29)
InChIKeyMTJZJQDMEPTHBV-UHFFFAOYSA-N
MW1658.59 g/mol
LogP25.08
Rot. Bonds19

About 3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid)

3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid) (PubChem CID 165031725) has the molecular formula C92H80Cl2F6N8O11 and a molecular weight of 1658.59 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid).

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid)
PubChem CID165031725
Molecular FormulaC92H80Cl2F6N8O11
Molecular Weight1658.59 g/mol
Exact Mass1656.52
IUPAC Name3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid)
SMILESCOc1ccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c(Cl)c1.COc1ccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c(F)c1.COc1ccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c(F)c1.Cc1cccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c1Cl
InChIInChI=1S/C23H20ClFN2O3.C23H20ClFN2O2.2C23H20F2N2O3/c1-11(2)19-20(15-5-4-13(30-3)10-17(15)24)22(23(28)29)27-21(19)16-8-12(25)9-18-14(16)6-7-26-18;1-11(2)18-19(15-6-4-5-12(3)20(15)24)22(23(28)29)27-21(18)16-9-13(25)10-17-14(16)7-8-26-17;2*1-11(2)19-20(15-5-4-13(30-3)10-17(15)25)22(23(28)29)27-21(19)16-8-12(24)9-18-14(16)6-7-26-18/h4-11,26-27H,1-3H3,(H,28,29);4-11,26-27H,1-3H3,(H,28,29);2*4-11,26-27H,1-3H3,(H,28,29)
InChIKeyMTJZJQDMEPTHBV-UHFFFAOYSA-N
XLogP25.08
TPSA303.21 Ų
H-Bond Donors12
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001658.59
LogP ≤ 525.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 107

Analyze 3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid)?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid) (CID 165031725) is 3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid).
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid)?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid) is COc1ccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c(Cl)c1.COc1ccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c(F)c1.COc1ccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c(F)c1.Cc1cccc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c1Cl.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid)?
The InChIKey is MTJZJQDMEPTHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3.C23H20ClFN2O2.2C23H20F2N2O3/c1-11(2)19-20(15-5-4-13(30-3)10-17(15)24)22(23(28)29)27-21(19)16-8-12(25)9-18-14(16)6-7-26-18;1-11(2)18-19(15-6-4-5-12(3)20(15)24)22(23(28)29)27-21(18)16-9-13(25)10-17-14(16)7-8-26-17;2*1-11(2)19-20(15-5-4-13(30-3)10-17(15)25)22(23(28)29)27-21(19)16-8-12(24)9-18-14(16)6-7-26-18/h4-11,26-27H,1-3H3,(H,28,29);4-11,26-27H,1-3H3,(H,28,29);2*4-11,26-27H,1-3H3,(H,28,29).
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid)?
3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid) has a molecular weight of 1658.59 g/mol, XLogP of 25.08, 19 rotatable bonds, 12 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;3-(2-chloro-3-methylphenyl)-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;bis(5-(6-fluoro-1H-indol-4-yl)-3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid) is sourced from PubChem (CID 165031725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).