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

C42H51N5O7 — CID 167271493

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

5-[2-(5-methoxy-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 167271493) has the molecular formula C42H51N5O7 and a molecular weight of 737.90 g/mol. Its IUPAC name is 5-[2-(5-methoxy-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(5-methoxy-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• PubChem CID: 167271493
• Molecular Formula: C42H51N5O7
• Molecular Weight: 737.90 g/mol
• Exact Mass: 737.38
• IUPAC Name: 5-[2-(5-methoxy-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• SMILES: CNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3ccc(OC)cc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
• InChI: InChI=1S/C42H51N5O7/c1-26(2)54-37-17-14-28(18-38(37)53-5)42(51)47-23-30-22-46(39(48)19-29-21-44-35-16-15-31(52-4)20-32(29)35)25-34(33(30)24-47)40(49)45-36(41(50)43-3)13-9-12-27-10-7-6-8-11-27/h6-8,10-11,14-18,20-21,26,30,33-34,36,44H,9,12-13,19,22-25H2,1-5H3,(H,43,50)(H,45,49)/t30?,33?,34?,36-/m0/s1
• InChIKey: JKKPEPQFIYMSGI-ISAQZBCHSA-N
• XLogP: 4.62
• TPSA: 142.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.90
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[2-(5-methoxy-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 167271493) is 5-[2-(5-methoxy-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

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

The canonical SMILES for 5-[2-(5-methoxy-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is CNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3ccc(OC)cc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21.

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

The InChIKey is JKKPEPQFIYMSGI-ISAQZBCHSA-N. The full InChI is InChI=1S/C42H51N5O7/c1-26(2)54-37-17-14-28(18-38(37)53-5)42(51)47-23-30-22-46(39(48)19-29-21-44-35-16-15-31(52-4)20-32(29)35)25-34(33(30)24-47)40(49)45-36(41(50)43-3)13-9-12-27-10-7-6-8-11-27/h6-8,10-11,14-18,20-21,26,30,33-34,36,44H,9,12-13,19,22-25H2,1-5H3,(H,43,50)(H,45,49)/t30?,33?,34?,36-/m0/s1.

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

5-[2-(5-methoxy-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 737.90 g/mol, XLogP of 4.62, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(5-methoxy-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 167271493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).