5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene

C41H50ClN5O6 — CID 166554418

About 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene

5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (PubChem CID 166554418) has the molecular formula C41H50ClN5O6 and a molecular weight of 744.33 g/mol. Its IUPAC name is 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene.

Molecular Properties

• Compound Name: 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene
• PubChem CID: 166554418
• Molecular Formula: C41H50ClN5O6
• Molecular Weight: 744.33 g/mol
• Exact Mass: 743.34
• IUPAC Name: 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene
• SMILES: CCCc1ccccc1.CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cccc(Cl)c23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
• InChI: InChI=1S/C32H38ClN5O6.C9H12/c1-18(2)44-26-9-8-19(10-27(26)43-4)32(42)38-15-21-14-37(17-23(22(21)16-38)31(41)36-13-28(39)34-3)29(40)11-20-12-35-25-7-5-6-24(33)30(20)25;1-2-6-9-7-4-3-5-8-9/h5-10,12,18,21-23,35H,11,13-17H2,1-4H3,(H,34,39)(H,36,41);3-5,7-8H,2,6H2,1H3
• InChIKey: WJUXPVLXOUSBDZ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 133.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.33
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?

The IUPAC name of 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (CID 166554418) is 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene.

What is the SMILES notation for 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?

The canonical SMILES for 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene is CCCc1ccccc1.CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cccc(Cl)c23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21.

What is the InChIKey of 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?

The InChIKey is WJUXPVLXOUSBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O6.C9H12/c1-18(2)44-26-9-8-19(10-27(26)43-4)32(42)38-15-21-14-37(17-23(22(21)16-38)31(41)36-13-28(39)34-3)29(40)11-20-12-35-25-7-5-6-24(33)30(20)25;1-2-6-9-7-4-3-5-8-9/h5-10,12,18,21-23,35H,11,13-17H2,1-4H3,(H,34,39)(H,36,41);3-5,7-8H,2,6H2,1H3.

What are the key properties of 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?

5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene has a molecular weight of 744.33 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene is sourced from PubChem (CID 166554418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).