1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide

C25H29FN4O3 — CID 83281354

IUPAC1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide
SMILESCCC(=O)Nc1ccc2c(c1)cc(C(=O)NCCN1CCOCC1)n2Cc1ccc(F)cc1
InChIInChI=1S/C25H29FN4O3/c1-2-24(31)28-21-7-8-22-19(15-21)16-23(30(22)17-18-3-5-20(26)6-4-18)25(32)27-9-10-29-11-13-33-14-12-29/h3-8,15-16H,2,9-14,17H2,1H3,(H,27,32)(H,28,31)
InChIKeyJIRSIPOMKAQCSW-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.24
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide

1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide (PubChem CID 83281354) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide
PubChem CID83281354
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide
SMILESCCC(=O)Nc1ccc2c(c1)cc(C(=O)NCCN1CCOCC1)n2Cc1ccc(F)cc1
InChIInChI=1S/C25H29FN4O3/c1-2-24(31)28-21-7-8-22-19(15-21)16-23(30(22)17-18-3-5-20(26)6-4-18)25(32)27-9-10-29-11-13-33-14-12-29/h3-8,15-16H,2,9-14,17H2,1H3,(H,27,32)(H,28,31)
InChIKeyJIRSIPOMKAQCSW-UHFFFAOYSA-N
XLogP3.24
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide (CID 83281354) is 1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide is CCC(=O)Nc1ccc2c(c1)cc(C(=O)NCCN1CCOCC1)n2Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide?
The InChIKey is JIRSIPOMKAQCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-2-24(31)28-21-7-8-22-19(15-21)16-23(30(22)17-18-3-5-20(26)6-4-18)25(32)27-9-10-29-11-13-33-14-12-29/h3-8,15-16H,2,9-14,17H2,1H3,(H,27,32)(H,28,31).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide?
1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-5-(propanoylamino)indole-2-carboxamide is sourced from PubChem (CID 83281354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).