1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid

C44H45ClN6O5 — CID 163365368

About 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid

1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 163365368) has the molecular formula C44H45ClN6O5 and a molecular weight of 773.33 g/mol. Its IUPAC name is 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 163365368
• Molecular Formula: C44H45ClN6O5
• Molecular Weight: 773.33 g/mol
• Exact Mass: 772.31
• IUPAC Name: 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(-c5cc6cc(CN7CCC(C(=O)O)CC7)cc(C#N)c6[nH]5)c4C)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C44H45ClN6O5/c1-25-32(5-3-6-33(25)38-20-28-17-26(18-29(21-46)41(28)49-38)24-51-15-13-27(14-16-51)44(53)54)34-7-4-8-36-35(34)10-11-39(36)56-43-37(45)19-30(42(50-43)55-2)22-47-23-31-9-12-40(52)48-31/h3-8,17-20,27,31,39,47,49H,9-16,22-24H2,1-2H3,(H,48,52)(H,53,54)/t31-,39-/m0/s1
• InChIKey: HAXGDTMYKIVXCI-XSEQESSCSA-N
• XLogP: 7.47
• TPSA: 152.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.33
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid (CID 163365368) is 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid is COc1nc(O[C@H]2CCc3c(-c4cccc(-c5cc6cc(CN7CCC(C(=O)O)CC7)cc(C#N)c6[nH]5)c4C)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid?

The InChIKey is HAXGDTMYKIVXCI-XSEQESSCSA-N. The full InChI is InChI=1S/C44H45ClN6O5/c1-25-32(5-3-6-33(25)38-20-28-17-26(18-29(21-46)41(28)49-38)24-51-15-13-27(14-16-51)44(53)54)34-7-4-8-36-35(34)10-11-39(36)56-43-37(45)19-30(42(50-43)55-2)22-47-23-31-9-12-40(52)48-31/h3-8,17-20,27,31,39,47,49H,9-16,22-24H2,1-2H3,(H,48,52)(H,53,54)/t31-,39-/m0/s1.

What are the key properties of 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid?

1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 773.33 g/mol, XLogP of 7.47, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1H-indol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 163365368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).