N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide

C23H31FN4O2 — CID 166630847

IUPACN-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide
SMILESCC(=O)N(C)[C@@H]1CCN([C@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)C1
InChIInChI=1S/C23H31FN4O2/c1-14-7-8-20(24)19-12-21(26-22(14)19)23(30)25-16-5-4-6-17(11-16)28-10-9-18(13-28)27(3)15(2)29/h7-8,12,16-18,26H,4-6,9-11,13H2,1-3H3,(H,25,30)/t16-,17+,18-/m1/s1
InChIKeyXHVWORJNXNUHPG-FGTMMUONSA-N
MW414.53 g/mol
LogP3.21
Rot. Bonds4

About N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide

N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide (PubChem CID 166630847) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide
PubChem CID166630847
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC NameN-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide
SMILESCC(=O)N(C)[C@@H]1CCN([C@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)C1
InChIInChI=1S/C23H31FN4O2/c1-14-7-8-20(24)19-12-21(26-22(14)19)23(30)25-16-5-4-6-17(11-16)28-10-9-18(13-28)27(3)15(2)29/h7-8,12,16-18,26H,4-6,9-11,13H2,1-3H3,(H,25,30)/t16-,17+,18-/m1/s1
InChIKeyXHVWORJNXNUHPG-FGTMMUONSA-N
XLogP3.21
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide (CID 166630847) is N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide is CC(=O)N(C)[C@@H]1CCN([C@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)C1.
What is the InChIKey of N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide?
The InChIKey is XHVWORJNXNUHPG-FGTMMUONSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-14-7-8-20(24)19-12-21(26-22(14)19)23(30)25-16-5-4-6-17(11-16)28-10-9-18(13-28)27(3)15(2)29/h7-8,12,16-18,26H,4-6,9-11,13H2,1-3H3,(H,25,30)/t16-,17+,18-/m1/s1.
What are the key properties of N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide?
N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166630847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).