N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C21H37FN4O2 — CID 167348712

IUPACN-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(=O)N(C)CCCN1CCCC(NC(=O)C2CC3C(F)CCC(C)C3N2)C1
InChIInChI=1S/C21H37FN4O2/c1-14-7-8-18(22)17-12-19(24-20(14)17)21(28)23-16-6-4-10-26(13-16)11-5-9-25(3)15(2)27/h14,16-20,24H,4-13H2,1-3H3,(H,23,28)
InChIKeyWJWUBSDUKQZUBS-UHFFFAOYSA-N
MW396.55 g/mol
LogP1.55
Rot. Bonds6

About N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167348712) has the molecular formula C21H37FN4O2 and a molecular weight of 396.55 g/mol. Its IUPAC name is N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167348712
Molecular FormulaC21H37FN4O2
Molecular Weight396.55 g/mol
Exact Mass396.29
IUPAC NameN-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(=O)N(C)CCCN1CCCC(NC(=O)C2CC3C(F)CCC(C)C3N2)C1
InChIInChI=1S/C21H37FN4O2/c1-14-7-8-18(22)17-12-19(24-20(14)17)21(28)23-16-6-4-10-26(13-16)11-5-9-25(3)15(2)27/h14,16-20,24H,4-13H2,1-3H3,(H,23,28)
InChIKeyWJWUBSDUKQZUBS-UHFFFAOYSA-N
XLogP1.55
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167348712) is N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC(=O)N(C)CCCN1CCCC(NC(=O)C2CC3C(F)CCC(C)C3N2)C1.
What is the InChIKey of N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is WJWUBSDUKQZUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FN4O2/c1-14-7-8-18(22)17-12-19(24-20(14)17)21(28)23-16-6-4-10-26(13-16)11-5-9-25(3)15(2)27/h14,16-20,24H,4-13H2,1-3H3,(H,23,28).
What are the key properties of N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 396.55 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[acetyl(methyl)amino]propyl]piperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167348712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).