1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea

C19H17ClF2N4O — CID 175407715

IUPAC1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(N2CCC(F)(F)C2)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H17ClF2N4O/c20-12-1-6-16-15(9-12)17(10-23-16)25-18(27)24-13-2-4-14(5-3-13)26-8-7-19(21,22)11-26/h1-6,9-10,23H,7-8,11H2,(H2,24,25,27)
InChIKeyDJRYWLSZWVVOJI-UHFFFAOYSA-N
MW390.82 g/mol
LogP5.31
Rot. Bonds3

About 1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea

1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea (PubChem CID 175407715) has the molecular formula C19H17ClF2N4O and a molecular weight of 390.82 g/mol. Its IUPAC name is 1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea
PubChem CID175407715
Molecular FormulaC19H17ClF2N4O
Molecular Weight390.82 g/mol
Exact Mass390.11
IUPAC Name1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(N2CCC(F)(F)C2)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H17ClF2N4O/c20-12-1-6-16-15(9-12)17(10-23-16)25-18(27)24-13-2-4-14(5-3-13)26-8-7-19(21,22)11-26/h1-6,9-10,23H,7-8,11H2,(H2,24,25,27)
InChIKeyDJRYWLSZWVVOJI-UHFFFAOYSA-N
XLogP5.31
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.82
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156574308
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574509
5-chloro-N-(4-pyrrolidin-1-ylphenyl)-1H-indole-3-carboxamide
CID 113205913
1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 171479489
1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 156574513
1-(3-chloro-4-fluorophenyl)-3-(1H-indol-3-yl)urea
CID 7616069
2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
CID 170154669
1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 174316545
2-(5-chloro-1H-indol-3-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 113209558
2-(6-chloro-1H-indol-3-yl)-2-oxo-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113208869
1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea
CID 156576861

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea?
The IUPAC name of 1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea (CID 175407715) is 1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea?
The canonical SMILES for 1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea is O=C(Nc1ccc(N2CCC(F)(F)C2)cc1)Nc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea?
The InChIKey is DJRYWLSZWVVOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N4O/c20-12-1-6-16-15(9-12)17(10-23-16)25-18(27)24-13-2-4-14(5-3-13)26-8-7-19(21,22)11-26/h1-6,9-10,23H,7-8,11H2,(H2,24,25,27).
What are the key properties of 1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea?
1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea has a molecular weight of 390.82 g/mol, XLogP of 5.31, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea is sourced from PubChem (CID 175407715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).