N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide

C20H18ClN5O2 — CID 51496042

IUPACN-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC(=O)N1c2ccc(NC(=O)c3ccc(-n4cnnc4)cc3Cl)cc2C[C@@H]1C
InChIInChI=1S/C20H18ClN5O2/c1-12-7-14-8-15(3-6-19(14)26(12)13(2)27)24-20(28)17-5-4-16(9-18(17)21)25-10-22-23-11-25/h3-6,8-12H,7H2,1-2H3,(H,24,28)/t12-/m0/s1
InChIKeyRBZULRAGDSAYEW-LBPRGKRZSA-N
MW395.85 g/mol
LogP3.47
Rot. Bonds3

About N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide

N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 51496042) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID51496042
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC NameN-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC(=O)N1c2ccc(NC(=O)c3ccc(-n4cnnc4)cc3Cl)cc2C[C@@H]1C
InChIInChI=1S/C20H18ClN5O2/c1-12-7-14-8-15(3-6-19(14)26(12)13(2)27)24-20(28)17-5-4-16(9-18(17)21)25-10-22-23-11-25/h3-6,8-12H,7H2,1-2H3,(H,24,28)/t12-/m0/s1
InChIKeyRBZULRAGDSAYEW-LBPRGKRZSA-N
XLogP3.47
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-5-methyl-1-phenyltriazole-4-carboxamide
CID 51499002
(2S)-N-[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-methyloxolane-2-carboxamide
CID 51498983
N-[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 51498965
N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-5-methyl-3-pyridin-4-yl-1,2-oxazole-4-carboxamide
CID 51498960
N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2,3-dimethyl-1H-indole-6-carboxamide
CID 51498992
2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
CID 6458239
N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
CID 2986226
1-(2,5-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 170151207
2-chloro-N-[4-(diethylcarbamoyl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 1242037
3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate
CID 6955830
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(3-chloro-4-methylphenyl)propanamide
CID 24791899
N-[4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]phenyl]acetamide
CID 28737727

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide (CID 51496042) is N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide is CC(=O)N1c2ccc(NC(=O)c3ccc(-n4cnnc4)cc3Cl)cc2C[C@@H]1C.
What is the InChIKey of N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is RBZULRAGDSAYEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-12-7-14-8-15(3-6-19(14)26(12)13(2)27)24-20(28)17-5-4-16(9-18(17)21)25-10-22-23-11-25/h3-6,8-12H,7H2,1-2H3,(H,24,28)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide?
N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 395.85 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 51496042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).