5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide

C22H22ClN3O2 — CID 163415310

IUPAC5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide
SMILESCC(C)[C@H]1NC(=O)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
InChIInChI=1S/C22H22ClN3O2/c1-12(2)20-16-6-4-3-5-13(16)10-19(22(28)26-20)25-21(27)18-11-14-9-15(23)7-8-17(14)24-18/h3-9,11-12,19-20,24H,10H2,1-2H3,(H,25,27)(H,26,28)/t19-,20-/m1/s1
InChIKeyADWSZNPCSODWQR-WOJBJXKFSA-N
MW395.89 g/mol
LogP3.99
Rot. Bonds3

About 5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide

5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide (PubChem CID 163415310) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide
PubChem CID163415310
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide
SMILESCC(C)[C@H]1NC(=O)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
InChIInChI=1S/C22H22ClN3O2/c1-12(2)20-16-6-4-3-5-13(16)10-19(22(28)26-20)25-21(27)18-11-14-9-15(23)7-8-17(14)24-18/h3-9,11-12,19-20,24H,10H2,1-2H3,(H,25,27)(H,26,28)/t19-,20-/m1/s1
InChIKeyADWSZNPCSODWQR-WOJBJXKFSA-N
XLogP3.99
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-N-(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl)-1H-indole-2-carboxamide
CID 10089456
(2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 68930958
5-chloro-N-[(1S,2S)-1-(methanesulfonamido)-2,3-dihydro-1H-inden-2-yl]-1H-indole-2-carboxamide
CID 24887280
5-chloro-N-[3-oxo-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,4-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide
CID 58788453
5-chloro-N-[(2R,4R)-4-(methylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-indole-2-carboxamide
CID 11625122
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
N-[(1R)-1-[butanoyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-2-yl]-5-chloro-1H-indole-2-carboxamide
CID 143006254
5-chloro-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-indole-2-carboxamide
CID 11674808
N-[(4R)-4-amino-2-oxopyrrolidin-3-yl]-5-chloro-1H-indole-2-carboxamide
CID 141094418
ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate
CID 24886756
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
5-chloro-N-[(3R)-3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-indole-2-carboxamide
CID 11510762

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide (CID 163415310) is 5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide is CC(C)[C@H]1NC(=O)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21.
What is the InChIKey of 5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide?
The InChIKey is ADWSZNPCSODWQR-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-12(2)20-16-6-4-3-5-13(16)10-19(22(28)26-20)25-21(27)18-11-14-9-15(23)7-8-17(14)24-18/h3-9,11-12,19-20,24H,10H2,1-2H3,(H,25,27)(H,26,28)/t19-,20-/m1/s1.
What are the key properties of 5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide?
5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 163415310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).