1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea

C25H29FN4O — CID 23215972

IUPAC1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea
SMILESCCCCCN1C=CC(c2c[nH]c3ccc(NC(=O)Nc4ccccc4F)cc23)CC1
InChIInChI=1S/C25H29FN4O/c1-2-3-6-13-30-14-11-18(12-15-30)21-17-27-23-10-9-19(16-20(21)23)28-25(31)29-24-8-5-4-7-22(24)26/h4-5,7-11,14,16-18,27H,2-3,6,12-13,15H2,1H3,(H2,28,29,31)
InChIKeyOTCUEWNSKWTFHF-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.44
Rot. Bonds7

About 1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea

1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea (PubChem CID 23215972) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea
PubChem CID23215972
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea
SMILESCCCCCN1C=CC(c2c[nH]c3ccc(NC(=O)Nc4ccccc4F)cc23)CC1
InChIInChI=1S/C25H29FN4O/c1-2-3-6-13-30-14-11-18(12-15-30)21-17-27-23-10-9-19(16-20(21)23)28-25(31)29-24-8-5-4-7-22(24)26/h4-5,7-11,14,16-18,27H,2-3,6,12-13,15H2,1H3,(H2,28,29,31)
InChIKeyOTCUEWNSKWTFHF-UHFFFAOYSA-N
XLogP6.44
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea (CID 23215972) is 1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea is CCCCCN1C=CC(c2c[nH]c3ccc(NC(=O)Nc4ccccc4F)cc23)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea?
The InChIKey is OTCUEWNSKWTFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-2-3-6-13-30-14-11-18(12-15-30)21-17-27-23-10-9-19(16-20(21)23)28-25(31)29-24-8-5-4-7-22(24)26/h4-5,7-11,14,16-18,27H,2-3,6,12-13,15H2,1H3,(H2,28,29,31).
What are the key properties of 1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea?
1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea has a molecular weight of 420.53 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[3-(1-pentyl-3,4-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]urea is sourced from PubChem (CID 23215972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).