N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C23H39FN4O2 — CID 167348800

IUPACN-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(=O)N1CCN([C@H]2CCC[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)C2)[C@@H](C)C1
InChIInChI=1S/C23H39FN4O2/c1-14-7-8-20(24)19-12-21(26-22(14)19)23(30)25-17-5-4-6-18(11-17)28-10-9-27(16(3)29)13-15(28)2/h14-15,17-22,26H,4-13H2,1-3H3,(H,25,30)/t14?,15-,17+,18-,19?,20?,21?,22?/m0/s1
InChIKeyRLQOLMGQJNTTDS-JTLXVSRISA-N
MW422.59 g/mol
LogP2.08
Rot. Bonds3

About N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 167348800) has the molecular formula C23H39FN4O2 and a molecular weight of 422.59 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID167348800
Molecular FormulaC23H39FN4O2
Molecular Weight422.59 g/mol
Exact Mass422.31
IUPAC NameN-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC(=O)N1CCN([C@H]2CCC[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)C2)[C@@H](C)C1
InChIInChI=1S/C23H39FN4O2/c1-14-7-8-20(24)19-12-21(26-22(14)19)23(30)25-17-5-4-6-18(11-17)28-10-9-27(16(3)29)13-15(28)2/h14-15,17-22,26H,4-13H2,1-3H3,(H,25,30)/t14?,15-,17+,18-,19?,20?,21?,22?/m0/s1
InChIKeyRLQOLMGQJNTTDS-JTLXVSRISA-N
XLogP2.08
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(1R,3R)-3-(4-acetyl-3-methylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348529
N-[(1R,3R)-3-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348662
N-[(1R,3R)-3-(3-acetamidopyrrolidin-1-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380446
4-fluoro-N-[3-[4-(2-fluoroacetyl)piperazin-1-yl]cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380577
N-[(3R,5R)-5-(4-acetylpiperazin-1-yl)-1-methylpiperidin-3-yl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348441
N-[(1R,3R)-3-[(3R)-4-acetyl-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348453
N-[3-[4-acetyl-3-(trifluoromethyl)piperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380431
N-[3-(3-cyclopropylmorpholin-4-yl)cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 152796291
4-fluoro-N-[3-(4-methoxypiperidin-1-yl)cyclohexyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 146955310
4-fluoro-7-methyl-N-[(1R,3S)-3-[(3S)-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147192092
N-[(1R,3R)-3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348670
4-fluoro-7-methyl-N-[(1S,3S)-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348495

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 167348800) is N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC(=O)N1CCN([C@H]2CCC[C@@H](NC(=O)C3CC4C(F)CCC(C)C4N3)C2)[C@@H](C)C1.
What is the InChIKey of N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is RLQOLMGQJNTTDS-JTLXVSRISA-N. The full InChI is InChI=1S/C23H39FN4O2/c1-14-7-8-20(24)19-12-21(26-22(14)19)23(30)25-17-5-4-6-18(11-17)28-10-9-27(16(3)29)13-15(28)2/h14-15,17-22,26H,4-13H2,1-3H3,(H,25,30)/t14?,15-,17+,18-,19?,20?,21?,22?/m0/s1.
What are the key properties of N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 422.59 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[(2S)-4-acetyl-2-methylpiperazin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167348800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).