N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide

C24H26ClN3O — CID 170513930

IUPACN-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide
SMILES[C-]#[N+]c1ccc2c(c1Cl)C[C@H](C)N2C1CCC(NC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H26ClN3O/c1-15-4-6-17(7-5-15)24(29)27-18-8-10-19(11-9-18)28-16(2)14-20-22(28)13-12-21(26-3)23(20)25/h4-7,12-13,16,18-19H,8-11,14H2,1-2H3,(H,27,29)/t16-,18?,19?/m0/s1
InChIKeyXCRYPOCHOXVYEE-IVMQYODDSA-N
MW407.95 g/mol
LogP5.69
Rot. Bonds3

About N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide

N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide (PubChem CID 170513930) has the molecular formula C24H26ClN3O and a molecular weight of 407.95 g/mol. Its IUPAC name is N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide
PubChem CID170513930
Molecular FormulaC24H26ClN3O
Molecular Weight407.95 g/mol
Exact Mass407.18
IUPAC NameN-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide
SMILES[C-]#[N+]c1ccc2c(c1Cl)C[C@H](C)N2C1CCC(NC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H26ClN3O/c1-15-4-6-17(7-5-15)24(29)27-18-8-10-19(11-9-18)28-16(2)14-20-22(28)13-12-21(26-3)23(20)25/h4-7,12-13,16,18-19H,8-11,14H2,1-2H3,(H,27,29)/t16-,18?,19?/m0/s1
InChIKeyXCRYPOCHOXVYEE-IVMQYODDSA-N
XLogP5.69
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-cyclobutyl-4-methylbenzamide
CID 23530676
N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide
CID 170513801
N-cyclooctyl-4-methylbenzamide
CID 3995245
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
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N-[1-(2-chloroacetyl)piperidin-4-yl]-4-methylbenzamide
CID 108559266
4-[[1-(4-methylbenzoyl)piperidin-4-yl]carbamoyl]benzoic acid
CID 119183945
4-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 25236563
N-cyclopropyl-4-methylbenzamide;1-fluoro-2-methylbenzene
CID 145473701
4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931
N-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]ethyl]-4-methylbenzamide
CID 60966595
4-methyl-N-[(1R,3R)-3-methylcyclohexyl]benzamide
CID 41098153

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide?
The IUPAC name of N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide (CID 170513930) is N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide is [C-]#[N+]c1ccc2c(c1Cl)C[C@H](C)N2C1CCC(NC(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide?
The InChIKey is XCRYPOCHOXVYEE-IVMQYODDSA-N. The full InChI is InChI=1S/C24H26ClN3O/c1-15-4-6-17(7-5-15)24(29)27-18-8-10-19(11-9-18)28-16(2)14-20-22(28)13-12-21(26-3)23(20)25/h4-7,12-13,16,18-19H,8-11,14H2,1-2H3,(H,27,29)/t16-,18?,19?/m0/s1.
What are the key properties of N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide?
N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide has a molecular weight of 407.95 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-4-chloro-5-isocyano-2-methyl-2,3-dihydroindol-1-yl]cyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 170513930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).