1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea

C31H33FN4O4 — CID 58674866

IUPAC1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2cccc3[nH]c(-c4ccc(OC[C@H](O)CN5CCCC5)cc4)cc23)cc1F)NC1CC1
InChIInChI=1S/C31H33FN4O4/c32-26-16-24(12-13-28(26)35-31(38)33-21-8-9-21)40-30-5-3-4-27-25(30)17-29(34-27)20-6-10-23(11-7-20)39-19-22(37)18-36-14-1-2-15-36/h3-7,10-13,16-17,21-22,34,37H,1-2,8-9,14-15,18-19H2,(H2,33,35,38)/t22-/m1/s1
InChIKeyZEWMDMQCYBYYKF-JOCHJYFZSA-N
MW544.63 g/mol
LogP5.89
Rot. Bonds10

About 1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea

1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea (PubChem CID 58674866) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea
PubChem CID58674866
Molecular FormulaC31H33FN4O4
Molecular Weight544.63 g/mol
Exact Mass544.25
IUPAC Name1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2cccc3[nH]c(-c4ccc(OC[C@H](O)CN5CCCC5)cc4)cc23)cc1F)NC1CC1
InChIInChI=1S/C31H33FN4O4/c32-26-16-24(12-13-28(26)35-31(38)33-21-8-9-21)40-30-5-3-4-27-25(30)17-29(34-27)20-6-10-23(11-7-20)39-19-22(37)18-36-14-1-2-15-36/h3-7,10-13,16-17,21-22,34,37H,1-2,8-9,14-15,18-19H2,(H2,33,35,38)/t22-/m1/s1
InChIKeyZEWMDMQCYBYYKF-JOCHJYFZSA-N
XLogP5.89
TPSA98.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea
CID 69157494
1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 58931034
1-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-3-phenylurea
CID 86831832
1-[2-fluoro-4-[7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
CID 58931469
[4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate
CID 69028939
N-cyclopropyl-2-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]propanamide
CID 43039511
1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]urea
CID 72945511
4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indole-2-carboxylic acid
CID 21327275
N-cyclopropyl-2-[4-[(2-fluoro-4-methoxyphenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 74235645
N-[[1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-yl]methyl]acetamide
CID 110908283
N-cyclopropyl-2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-oxoacetamide
CID 47039869
1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea
CID 58931266

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea (CID 58674866) is 1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2cccc3[nH]c(-c4ccc(OC[C@H](O)CN5CCCC5)cc4)cc23)cc1F)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea?
The InChIKey is ZEWMDMQCYBYYKF-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H33FN4O4/c32-26-16-24(12-13-28(26)35-31(38)33-21-8-9-21)40-30-5-3-4-27-25(30)17-29(34-27)20-6-10-23(11-7-20)39-19-22(37)18-36-14-1-2-15-36/h3-7,10-13,16-17,21-22,34,37H,1-2,8-9,14-15,18-19H2,(H2,33,35,38)/t22-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea?
1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea has a molecular weight of 544.63 g/mol, XLogP of 5.89, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea is sourced from PubChem (CID 58674866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).