N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide

C25H35N5O3 — CID 140525731

IUPACN-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
SMILESCC(=O)C(=NN)C(CC(C)C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C25H35N5O3/c1-15(2)13-20(23(29-26)16(3)31)28-24(32)18-10-6-7-11-19(18)27-25(33)22-14-17-9-5-8-12-21(17)30(22)4/h5,8-9,12,14-15,18-20H,6-7,10-11,13,26H2,1-4H3,(H,27,33)(H,28,32)/t18-,19+,20?/m1/s1
InChIKeyRZZGQQMFGSOKPY-LFPSWIHMSA-N
MW453.59 g/mol
LogP2.90
Rot. Bonds8

About N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide

N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide (PubChem CID 140525731) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
PubChem CID140525731
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC NameN-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
SMILESCC(=O)C(=NN)C(CC(C)C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C25H35N5O3/c1-15(2)13-20(23(29-26)16(3)31)28-24(32)18-10-6-7-11-19(18)27-25(33)22-14-17-9-5-8-12-21(17)30(22)4/h5,8-9,12,14-15,18-20H,6-7,10-11,13,26H2,1-4H3,(H,27,33)(H,28,32)/t18-,19+,20?/m1/s1
InChIKeyRZZGQQMFGSOKPY-LFPSWIHMSA-N
XLogP2.90
TPSA118.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808286
N-[(1S,2R)-2-[(1-hydroxyimino-4-methylpentan-2-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 87733242
2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid
CID 58808378
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808353
1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808390
2-[(1-methylindole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 23510298
N-[(1S,2R)-2-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-methylindole-2-carboxamide
CID 58808394
N-[(1S,2R)-2-[[(2R)-2-hydroxypropyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;1-methyl-N-[(1S,2R)-2-(2-oxopropylcarbamoyl)cyclohexyl]indole-2-carboxamide
CID 161137068
N-[2-[(1-cyano-2-phenylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 23510236
N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 91485427
N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride
CID 86591896
N-[(1S,2R)-2-[[(1S)-1-cyanobutyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;bis(N-[(1S,2R)-2-[(1-cyano-4-hydroxybutyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide)
CID 158118235

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide (CID 140525731) is N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide is CC(=O)C(=NN)C(CC(C)C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The InChIKey is RZZGQQMFGSOKPY-LFPSWIHMSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-15(2)13-20(23(29-26)16(3)31)28-24(32)18-10-6-7-11-19(18)27-25(33)22-14-17-9-5-8-12-21(17)30(22)4/h5,8-9,12,14-15,18-20H,6-7,10-11,13,26H2,1-4H3,(H,27,33)(H,28,32)/t18-,19+,20?/m1/s1.
What are the key properties of N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 140525731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).