cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid

C21H21N3O4 — CID 95391406

About cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95391406) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 95391406
• Molecular Formula: C21H21N3O4
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.15
• IUPAC Name: cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid
• SMILES: CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1
• InChI: InChI=1S/C21H21N3O4/c1-21(2)16(17(21)20(27)28)18(25)23-14-5-6-15-12(10-14)7-9-24(15)19(26)13-4-3-8-22-11-13/h3-6,8,10-11,16-17H,7,9H2,1-2H3,(H,23,25)(H,27,28)/t16-,17+/m1/s1
• InChIKey: NDZPIEBSUCWQQH-SJORKVTESA-N
• XLogP: 2.58
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 95391406) is cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1.

What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?

The InChIKey is NDZPIEBSUCWQQH-SJORKVTESA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(2)16(17(21)20(27)28)18(25)23-14-5-6-15-12(10-14)7-9-24(15)19(26)13-4-3-8-22-11-13/h3-6,8,10-11,16-17H,7,9H2,1-2H3,(H,23,25)(H,27,28)/t16-,17+/m1/s1.

What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid?

cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-2,2-dimethyl-3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).