cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H19N3O4 — CID 122066499

About cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066499) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 122066499
• Molecular Formula: C16H19N3O4
• Molecular Weight: 317.35 g/mol
• Exact Mass: 317.14
• IUPAC Name: cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc2c(c1)N(C(N)=O)CC2
• InChI: InChI=1S/C16H19N3O4/c1-16(2)11(12(16)14(21)22)13(20)18-9-4-3-8-5-6-19(15(17)23)10(8)7-9/h3-4,7,11-12H,5-6H2,1-2H3,(H2,17,23)(H,18,20)(H,21,22)/t11-,12+/m1/s1
• InChIKey: XJAHIZAJEBSRRT-NEPJUHHUSA-N
• XLogP: 1.42
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.35
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066499) is cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc2c(c1)N(C(N)=O)CC2.

What is the InChIKey of cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is XJAHIZAJEBSRRT-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-16(2)11(12(16)14(21)22)13(20)18-9-4-3-8-5-6-19(15(17)23)10(8)7-9/h3-4,7,11-12H,5-6H2,1-2H3,(H2,17,23)(H,18,20)(H,21,22)/t11-,12+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[(1-carbamoyl-2,3-dihydroindol-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).