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

C23H35FN4O3S — CID 146395158

IUPACN-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCCN([C@@H]1CCN([C@H]2CCC[C@@H](NC(=O)C3Cc4c(F)ccc(C)c4N3)C2)C1)S(C)(=O)=O
InChIInChI=1S/C23H35FN4O3S/c1-4-28(32(3,30)31)18-10-11-27(14-18)17-7-5-6-16(12-17)25-23(29)21-13-19-20(24)9-8-15(2)22(19)26-21/h8-9,16-18,21,26H,4-7,10-14H2,1-3H3,(H,25,29)/t16-,17+,18-,21?/m1/s1
InChIKeyNSMINFPCUDGNRY-JAQBAERBSA-N
MW466.62 g/mol
LogP2.25
Rot. Bonds6

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

N-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 146395158) has the molecular formula C23H35FN4O3S and a molecular weight of 466.62 g/mol. Its IUPAC name is N-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID146395158
Molecular FormulaC23H35FN4O3S
Molecular Weight466.62 g/mol
Exact Mass466.24
IUPAC NameN-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCCN([C@@H]1CCN([C@H]2CCC[C@@H](NC(=O)C3Cc4c(F)ccc(C)c4N3)C2)C1)S(C)(=O)=O
InChIInChI=1S/C23H35FN4O3S/c1-4-28(32(3,30)31)18-10-11-27(14-18)17-7-5-6-16(12-17)25-23(29)21-13-19-20(24)9-8-15(2)22(19)26-21/h8-9,16-18,21,26H,4-7,10-14H2,1-3H3,(H,25,29)/t16-,17+,18-,21?/m1/s1
InChIKeyNSMINFPCUDGNRY-JAQBAERBSA-N
XLogP2.25
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-3-[3-[acetyl(2-methoxyethyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146395056
N-[(1R,3S)-3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146394891
4-fluoro-7-methyl-N-[(1R,3R)-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 146395100
N-[(1R,3R)-3-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146395114
4-fluoro-7-methyl-N-[(1R,3S)-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)cyclohexyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 146395082
4-fluoro-7-methyl-N-[(1R,3R)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 146394676
4-fluoro-7-methyl-N-[(1R,3S)-3-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 146395471
4-fluoro-7-methyl-N-[(1R,3R)-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]cyclohexyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 146394885
N-[(1R,3R)-3-(5-acetyl-2,5-diazabicyclo[2.2.2]octan-2-yl)cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146394824
ethyl 4-[(3S)-3-[(4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 146644216
4-fluoro-7-methyl-N-[(1R,3S)-3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)cyclohexyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 146394562
N-[(1R,3S)-3-[(3aR,6aR)-4-acetyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146395233

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide (CID 146395158) is N-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide is CCN([C@@H]1CCN([C@H]2CCC[C@@H](NC(=O)C3Cc4c(F)ccc(C)c4N3)C2)C1)S(C)(=O)=O.
What is the InChIKey of N-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is NSMINFPCUDGNRY-JAQBAERBSA-N. The full InChI is InChI=1S/C23H35FN4O3S/c1-4-28(32(3,30)31)18-10-11-27(14-18)17-7-5-6-16(12-17)25-23(29)21-13-19-20(24)9-8-15(2)22(19)26-21/h8-9,16-18,21,26H,4-7,10-14H2,1-3H3,(H,25,29)/t16-,17+,18-,21?/m1/s1.
What are the key properties of N-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
N-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 466.62 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[(3R)-3-[ethyl(methylsulfonyl)amino]pyrrolidin-1-yl]cyclohexyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 146395158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).