1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea

C27H20F3N5O2 — CID 59397100

IUPAC1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea
SMILESCc1ccc(NC(=O)Nc2c(F)ccc(F)c2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIInChI=1S/C27H20F3N5O2/c1-14-4-5-17(33-27(37)35-25-21(29)9-8-20(28)24(25)30)12-22(14)32-16-6-7-18-19(11-15-3-2-10-31-15)26(36)34-23(18)13-16/h2-13,31-32H,1H3,(H,34,36)(H2,33,35,37)/b19-11-
InChIKeyMGPKSQMGCISJGC-ODLFYWEKSA-N
MW503.48 g/mol
LogP6.62
Rot. Bonds5

About 1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea

1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea (PubChem CID 59397100) has the molecular formula C27H20F3N5O2 and a molecular weight of 503.48 g/mol. Its IUPAC name is 1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea
PubChem CID59397100
Molecular FormulaC27H20F3N5O2
Molecular Weight503.48 g/mol
Exact Mass503.16
IUPAC Name1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea
SMILESCc1ccc(NC(=O)Nc2c(F)ccc(F)c2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIInChI=1S/C27H20F3N5O2/c1-14-4-5-17(33-27(37)35-25-21(29)9-8-20(28)24(25)30)12-22(14)32-16-6-7-18-19(11-15-3-2-10-31-15)26(36)34-23(18)13-16/h2-13,31-32H,1H3,(H,34,36)(H2,33,35,37)/b19-11-
InChIKeyMGPKSQMGCISJGC-ODLFYWEKSA-N
XLogP6.62
TPSA98.05 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea?
The IUPAC name of 1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea (CID 59397100) is 1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea.
What is the SMILES notation for 1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea?
The canonical SMILES for 1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea is Cc1ccc(NC(=O)Nc2c(F)ccc(F)c2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1.
What is the InChIKey of 1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea?
The InChIKey is MGPKSQMGCISJGC-ODLFYWEKSA-N. The full InChI is InChI=1S/C27H20F3N5O2/c1-14-4-5-17(33-27(37)35-25-21(29)9-8-20(28)24(25)30)12-22(14)32-16-6-7-18-19(11-15-3-2-10-31-15)26(36)34-23(18)13-16/h2-13,31-32H,1H3,(H,34,36)(H2,33,35,37)/b19-11-.
What are the key properties of 1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea?
1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea has a molecular weight of 503.48 g/mol, XLogP of 6.62, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(2,3,6-trifluorophenyl)urea is sourced from PubChem (CID 59397100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).