1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea

C37H41FN4O2 — CID 72737648

IUPAC1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea
SMILESCC(C)CN1CCCC1c1ccc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)cc1
InChIInChI=1S/C37H41FN4O2/c1-24(2)22-41-21-7-10-31(41)26-13-17-28(18-14-26)39-36(44)40-30-8-5-6-9-32(30)42-23-37(3,4)34-29(19-20-33(43)35(34)42)25-11-15-27(38)16-12-25/h5-6,8-9,11-20,24,31,43H,7,10,21-23H2,1-4H3,(H2,39,40,44)
InChIKeyMDMCTLXHVQFKPF-UHFFFAOYSA-N
MW592.76 g/mol
LogP9.06
Rot. Bonds7

About 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea

1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea (PubChem CID 72737648) has the molecular formula C37H41FN4O2 and a molecular weight of 592.76 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea
PubChem CID72737648
Molecular FormulaC37H41FN4O2
Molecular Weight592.76 g/mol
Exact Mass592.32
IUPAC Name1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea
SMILESCC(C)CN1CCCC1c1ccc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)cc1
InChIInChI=1S/C37H41FN4O2/c1-24(2)22-41-21-7-10-31(41)26-13-17-28(18-14-26)39-36(44)40-30-8-5-6-9-32(30)42-23-37(3,4)34-29(19-20-33(43)35(34)42)25-11-15-27(38)16-12-25/h5-6,8-9,11-20,24,31,43H,7,10,21-23H2,1-4H3,(H2,39,40,44)
InChIKeyMDMCTLXHVQFKPF-UHFFFAOYSA-N
XLogP9.06
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea?
The IUPAC name of 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea (CID 72737648) is 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea?
The canonical SMILES for 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea is CC(C)CN1CCCC1c1ccc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)cc1.
What is the InChIKey of 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea?
The InChIKey is MDMCTLXHVQFKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN4O2/c1-24(2)22-41-21-7-10-31(41)26-13-17-28(18-14-26)39-36(44)40-30-8-5-6-9-32(30)42-23-37(3,4)34-29(19-20-33(43)35(34)42)25-11-15-27(38)16-12-25/h5-6,8-9,11-20,24,31,43H,7,10,21-23H2,1-4H3,(H2,39,40,44).
What are the key properties of 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea?
1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea has a molecular weight of 592.76 g/mol, XLogP of 9.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea is sourced from PubChem (CID 72737648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).