1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea

C35H45FN4O2 — CID 73052028

IUPAC1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea
SMILESCCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(C3CCN(CC(C)(C)C)CC3)cc2)c2c(O)ccc(F)c21
InChIInChI=1S/C35H45FN4O2/c1-6-35(7-2)23-40(32-30(41)17-16-27(36)31(32)35)29-11-9-8-10-28(29)38-33(42)37-26-14-12-24(13-15-26)25-18-20-39(21-19-25)22-34(3,4)5/h8-17,25,41H,6-7,18-23H2,1-5H3,(H2,37,38,42)
InChIKeyOXJHKQRFAGZDCJ-UHFFFAOYSA-N
MW572.77 g/mol
LogP8.61
Rot. Bonds7

About 1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea

1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea (PubChem CID 73052028) has the molecular formula C35H45FN4O2 and a molecular weight of 572.77 g/mol. Its IUPAC name is 1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea
PubChem CID73052028
Molecular FormulaC35H45FN4O2
Molecular Weight572.77 g/mol
Exact Mass572.35
IUPAC Name1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea
SMILESCCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(C3CCN(CC(C)(C)C)CC3)cc2)c2c(O)ccc(F)c21
InChIInChI=1S/C35H45FN4O2/c1-6-35(7-2)23-40(32-30(41)17-16-27(36)31(32)35)29-11-9-8-10-28(29)38-33(42)37-26-14-12-24(13-15-26)25-18-20-39(21-19-25)22-34(3,4)5/h8-17,25,41H,6-7,18-23H2,1-5H3,(H2,37,38,42)
InChIKeyOXJHKQRFAGZDCJ-UHFFFAOYSA-N
XLogP8.61
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea?
The IUPAC name of 1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea (CID 73052028) is 1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea?
The canonical SMILES for 1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea is CCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(C3CCN(CC(C)(C)C)CC3)cc2)c2c(O)ccc(F)c21.
What is the InChIKey of 1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea?
The InChIKey is OXJHKQRFAGZDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN4O2/c1-6-35(7-2)23-40(32-30(41)17-16-27(36)31(32)35)29-11-9-8-10-28(29)38-33(42)37-26-14-12-24(13-15-26)25-18-20-39(21-19-25)22-34(3,4)5/h8-17,25,41H,6-7,18-23H2,1-5H3,(H2,37,38,42).
What are the key properties of 1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea?
1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea has a molecular weight of 572.77 g/mol, XLogP of 8.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-diethyl-4-fluoro-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenyl]urea is sourced from PubChem (CID 73052028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).