N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide

C22H30N4O3 — CID 7316987

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide
SMILESCC1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)NNC(=O)Cn1ccc2ccccc21
InChIInChI=1S/C22H30N4O3/c1-15-6-5-8-18(16(15)2)23-20(27)10-11-21(28)24-25-22(29)14-26-13-12-17-7-3-4-9-19(17)26/h3-4,7,9,12-13,15-16,18H,5-6,8,10-11,14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16?,18-/m1/s1
InChIKeyZILMRPFOIUHSHP-IFJNFQAOSA-N
MW398.51 g/mol
LogP2.51
Rot. Bonds6

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide (PubChem CID 7316987) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide
PubChem CID7316987
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide
SMILESCC1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)NNC(=O)Cn1ccc2ccccc21
InChIInChI=1S/C22H30N4O3/c1-15-6-5-8-18(16(15)2)23-20(27)10-11-21(28)24-25-22(29)14-26-13-12-17-7-3-4-9-19(17)26/h3-4,7,9,12-13,15-16,18H,5-6,8,10-11,14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16?,18-/m1/s1
InChIKeyZILMRPFOIUHSHP-IFJNFQAOSA-N
XLogP2.51
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-2-indol-1-ylacetohydrazide
CID 4587603
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(2-methylindol-1-yl)acetamide
CID 11897735
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-methylindol-1-yl)acetamide
CID 7328535
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)acetamide
CID 98472786
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973
N-[(1S,2R)-2-methylcyclohexyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354452
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(9-oxoacridin-10-yl)acetamide
CID 98750987
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92691366
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-naphthalen-2-yl-4-oxobutanoyl)amino]thiourea
CID 11936488
N'-(2-indol-1-ylacetyl)-2-phenylacetohydrazide
CID 17080293
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
1-(2,6-dimethylpiperidin-1-yl)-2-indol-1-ylethanone
CID 110702430

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide (CID 7316987) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide is CC1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)NNC(=O)Cn1ccc2ccccc21.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide?
The InChIKey is ZILMRPFOIUHSHP-IFJNFQAOSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15-6-5-8-18(16(15)2)23-20(27)10-11-21(28)24-25-22(29)14-26-13-12-17-7-3-4-9-19(17)26/h3-4,7,9,12-13,15-16,18H,5-6,8,10-11,14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16?,18-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide has a molecular weight of 398.51 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide is sourced from PubChem (CID 7316987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).