N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide

C26H29N3O2 — CID 11898675

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C26H29N3O2/c1-16-8-7-13-22(17(16)2)28-24(30)15-29-25(19-10-3-4-11-20(19)26(29)31)21-14-27-23-12-6-5-9-18(21)23/h3-6,9-12,14,16-17,22,25,27H,7-8,13,15H2,1-2H3,(H,28,30)/t16-,17-,22+,25+/m1/s1
InChIKeyIMIPXVACLGOPIA-ZEZSNWMHSA-N
MW415.54 g/mol
LogP4.65
Rot. Bonds4

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide (PubChem CID 11898675) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
PubChem CID11898675
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C26H29N3O2/c1-16-8-7-13-22(17(16)2)28-24(30)15-29-25(19-10-3-4-11-20(19)26(29)31)21-14-27-23-12-6-5-9-18(21)23/h3-6,9-12,14,16-17,22,25,27H,7-8,13,15H2,1-2H3,(H,28,30)/t16-,17-,22+,25+/m1/s1
InChIKeyIMIPXVACLGOPIA-ZEZSNWMHSA-N
XLogP4.65
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 156601398
2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide
CID 7336774
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7343328
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-methylbutyl)acetamide
CID 45133702
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide
CID 7343349
methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate
CID 4212870
N-[(2R)-2-ethylhexyl]-2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 7343333
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 5181055
3-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N,N-dimethylpropanamide
CID 40963917
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(9-oxoacridin-10-yl)acetamide
CID 98750987
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 135848187
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833519

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide (CID 11898675) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide?
The InChIKey is IMIPXVACLGOPIA-ZEZSNWMHSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-16-8-7-13-22(17(16)2)28-24(30)15-29-25(19-10-3-4-11-20(19)26(29)31)21-14-27-23-12-6-5-9-18(21)23/h3-6,9-12,14,16-17,22,25,27H,7-8,13,15H2,1-2H3,(H,28,30)/t16-,17-,22+,25+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide has a molecular weight of 415.54 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide is sourced from PubChem (CID 11898675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).