5-(5-fluoro-1H-indole-3-carbonyl)-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

C40H48FN5O6 — CID 166554224

About 5-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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 166554224) has the molecular formula C40H48FN5O6 and a molecular weight of 713.85 g/mol. Its IUPAC name is 5-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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: 166554224
• Molecular Formula: C40H48FN5O6
• Molecular Weight: 713.85 g/mol
• Exact Mass: 713.36
• IUPAC Name: 5-(5-fluoro-1H-indole-3-carbonyl)-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)c2c[nH]c3ccc(F)cc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
• InChI: InChI=1S/C31H36FN5O6.C9H12/c1-17(2)43-26-8-5-18(9-27(26)42-4)30(40)36-13-19-14-37(16-24(23(19)15-36)29(39)35-12-28(38)33-3)31(41)22-11-34-25-7-6-20(32)10-21(22)25;1-2-6-9-7-4-3-5-8-9/h5-11,17,19,23-24,34H,12-16H2,1-4H3,(H,33,38)(H,35,39);3-5,7-8H,2,6H2,1H3
• InChIKey: WPKFSDNSKHESHU-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 133.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.85
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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 166554224) is 5-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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)c2c[nH]c3ccc(F)cc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21.

What is the InChIKey of 5-(5-fluoro-1H-indole-3-carbonyl)-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 WPKFSDNSKHESHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O6.C9H12/c1-17(2)43-26-8-5-18(9-27(26)42-4)30(40)36-13-19-14-37(16-24(23(19)15-36)29(39)35-12-28(38)33-3)31(41)22-11-34-25-7-6-20(32)10-21(22)25;1-2-6-9-7-4-3-5-8-9/h5-11,17,19,23-24,34H,12-16H2,1-4H3,(H,33,38)(H,35,39);3-5,7-8H,2,6H2,1H3.

What are the key properties of 5-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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 713.85 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-fluoro-1H-indole-3-carbonyl)-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 166554224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).