tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate

C36H37ClFN5O3 — CID 122473125

About tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate

tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate (PubChem CID 122473125) has the molecular formula C36H37ClFN5O3 and a molecular weight of 642.18 g/mol. Its IUPAC name is tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate
• PubChem CID: 122473125
• Molecular Formula: C36H37ClFN5O3
• Molecular Weight: 642.18 g/mol
• Exact Mass: 641.26
• IUPAC Name: tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate
• SMILES: Cc1ccc2c3c(n(CCC(=O)OC(C)(C)C)c2c1)CC[C@](NC(=O)c1ccc(-n2cnc(C)n2)cc1Cl)(c1cccc(F)c1)C3
• InChI: InChI=1S/C36H37ClFN5O3/c1-22-9-11-27-29-20-36(24-7-6-8-25(38)18-24,15-13-31(29)42(32(27)17-22)16-14-33(44)46-35(3,4)5)40-34(45)28-12-10-26(19-30(28)37)43-21-39-23(2)41-43/h6-12,17-19,21H,13-16,20H2,1-5H3,(H,40,45)/t36-/m1/s1
• InChIKey: AOKCBFFBKSFBIU-PSXMRANNSA-N
• XLogP: 7.18
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.18
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate?

The IUPAC name of tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate (CID 122473125) is tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate is Cc1ccc2c3c(n(CCC(=O)OC(C)(C)C)c2c1)CC[C@](NC(=O)c1ccc(-n2cnc(C)n2)cc1Cl)(c1cccc(F)c1)C3.

What is the InChIKey of tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate?

The InChIKey is AOKCBFFBKSFBIU-PSXMRANNSA-N. The full InChI is InChI=1S/C36H37ClFN5O3/c1-22-9-11-27-29-20-36(24-7-6-8-25(38)18-24,15-13-31(29)42(32(27)17-22)16-14-33(44)46-35(3,4)5)40-34(45)28-12-10-26(19-30(28)37)43-21-39-23(2)41-43/h6-12,17-19,21H,13-16,20H2,1-5H3,(H,40,45)/t36-/m1/s1.

What are the key properties of tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate?

tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate has a molecular weight of 642.18 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate is sourced from PubChem (CID 122473125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).