N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide

C25H31FN4O3 — CID 53248260

IUPACN-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCCC(F)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIInChI=1S/C25H31FN4O3/c1-32-20-7-8-21-18(15-20)16-22(28-21)25(31)27-10-9-19(26)17-29-11-13-30(14-12-29)23-5-3-4-6-24(23)33-2/h3-8,15-16,19,28H,9-14,17H2,1-2H3,(H,27,31)
InChIKeyXUBVWPDKERMCAP-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.47
Rot. Bonds9

About N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide

N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide (PubChem CID 53248260) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide
PubChem CID53248260
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC NameN-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCCC(F)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIInChI=1S/C25H31FN4O3/c1-32-20-7-8-21-18(15-20)16-22(28-21)25(31)27-10-9-19(26)17-29-11-13-30(14-12-29)23-5-3-4-6-24(23)33-2/h3-8,15-16,19,28H,9-14,17H2,1-2H3,(H,27,31)
InChIKeyXUBVWPDKERMCAP-UHFFFAOYSA-N
XLogP3.47
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide (CID 53248260) is N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide is COc1ccc2[nH]c(C(=O)NCCC(F)CN3CCN(c4ccccc4OC)CC3)cc2c1.
What is the InChIKey of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide?
The InChIKey is XUBVWPDKERMCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-32-20-7-8-21-18(15-20)16-22(28-21)25(31)27-10-9-19(26)17-29-11-13-30(14-12-29)23-5-3-4-6-24(23)33-2/h3-8,15-16,19,28H,9-14,17H2,1-2H3,(H,27,31).
What are the key properties of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide?
N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 53248260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).