methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C29H32N4O6 — CID 166744896

About methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 166744896) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• PubChem CID: 166744896
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• SMILES: COC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(NC(=O)c1cc2c(OC)cccc2[nH]1)C1Cc2ccccc2C1
• InChI: InChI=1S/C29H32N4O6/c1-38-24-9-5-8-21-20(24)15-22(31-21)27(35)33-25(19-12-16-6-3-4-7-17(16)13-19)28(36)32-23(29(37)39-2)14-18-10-11-30-26(18)34/h3-9,15,18-19,23,25,31H,10-14H2,1-2H3,(H,30,34)(H,32,36)(H,33,35)/t18-,23?,25?/m0/s1
• InChIKey: DYOSGCLVESGCKW-KETPHWKMSA-N
• XLogP: 1.87
• TPSA: 138.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The IUPAC name of methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 166744896) is methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

What is the SMILES notation for methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The canonical SMILES for methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(NC(=O)c1cc2c(OC)cccc2[nH]1)C1Cc2ccccc2C1.

What is the InChIKey of methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The InChIKey is DYOSGCLVESGCKW-KETPHWKMSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-38-24-9-5-8-21-20(24)15-22(31-21)27(35)33-25(19-12-16-6-3-4-7-17(16)13-19)28(36)32-23(29(37)39-2)14-18-10-11-30-26(18)34/h3-9,15,18-19,23,25,31H,10-14H2,1-2H3,(H,30,34)(H,32,36)(H,33,35)/t18-,23?,25?/m0/s1.

What are the key properties of methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 532.60 g/mol, XLogP of 1.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 166744896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).