1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid

C27H22N2O4 — CID 131421104

IUPAC1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1-n1cccc1C(=O)O
InChIInChI=1S/C27H22N2O4/c1-17-15-18(12-13-24(17)29-14-6-11-25(29)26(30)31)28-27(32)33-16-23-21-9-4-2-7-19(21)20-8-3-5-10-22(20)23/h2-15,23H,16H2,1H3,(H,28,32)(H,30,31)
InChIKeyQPWMZMXBUOOAQT-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.84
Rot. Bonds5

About 1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid

1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid (PubChem CID 131421104) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid
PubChem CID131421104
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1-n1cccc1C(=O)O
InChIInChI=1S/C27H22N2O4/c1-17-15-18(12-13-24(17)29-14-6-11-25(29)26(30)31)28-27(32)33-16-23-21-9-4-2-7-19(21)20-8-3-5-10-22(20)23/h2-15,23H,16H2,1H3,(H,28,32)(H,30,31)
InChIKeyQPWMZMXBUOOAQT-UHFFFAOYSA-N
XLogP5.84
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid (CID 131421104) is 1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid is Cc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1-n1cccc1C(=O)O.
What is the InChIKey of 1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid?
The InChIKey is QPWMZMXBUOOAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-17-15-18(12-13-24(17)29-14-6-11-25(29)26(30)31)28-27(32)33-16-23-21-9-4-2-7-19(21)20-8-3-5-10-22(20)23/h2-15,23H,16H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid?
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylphenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 131421104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).