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

C41H48FN5O6 — CID 166554074

IUPAC5-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
SMILESCNC(=O)C(CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(F)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
InChIInChI=1S/C41H48FN5O6/c1-25(2)53-36-16-13-27(17-37(36)52-4)41(51)47-22-29-21-46(38(48)18-28-20-44-35-19-30(42)14-15-31(28)35)24-33(32(29)23-47)39(49)45-34(40(50)43-3)12-8-11-26-9-6-5-7-10-26/h5-7,9-10,13-17,19-20,25,29,32-34,44H,8,11-12,18,21-24H2,1-4H3,(H,43,50)(H,45,49)
InChIKeyGPIGETLZEKBSTA-UHFFFAOYSA-N
MW725.86 g/mol
LogP4.75
Rot. Bonds13

About 5-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[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-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[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 166554074) has the molecular formula C41H48FN5O6 and a molecular weight of 725.86 g/mol. Its IUPAC name is 5-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[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 Name5-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
PubChem CID166554074
Molecular FormulaC41H48FN5O6
Molecular Weight725.86 g/mol
Exact Mass725.36
IUPAC Name5-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
SMILESCNC(=O)C(CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(F)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
InChIInChI=1S/C41H48FN5O6/c1-25(2)53-36-16-13-27(17-37(36)52-4)41(51)47-22-29-21-46(38(48)18-28-20-44-35-19-30(42)14-15-31(28)35)24-33(32(29)23-47)39(49)45-34(40(50)43-3)12-8-11-26-9-6-5-7-10-26/h5-7,9-10,13-17,19-20,25,29,32-34,44H,8,11-12,18,21-24H2,1-4H3,(H,43,50)(H,45,49)
InChIKeyGPIGETLZEKBSTA-UHFFFAOYSA-N
XLogP4.75
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.86
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[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-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 166554074) is 5-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[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-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[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-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[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(CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(F)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21.
What is the InChIKey of 5-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[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 GPIGETLZEKBSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN5O6/c1-25(2)53-36-16-13-27(17-37(36)52-4)41(51)47-22-29-21-46(38(48)18-28-20-44-35-19-30(42)14-15-31(28)35)24-33(32(29)23-47)39(49)45-34(40(50)43-3)12-8-11-26-9-6-5-7-10-26/h5-7,9-10,13-17,19-20,25,29,32-34,44H,8,11-12,18,21-24H2,1-4H3,(H,43,50)(H,45,49).
What are the key properties of 5-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[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-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[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 725.86 g/mol, XLogP of 4.75, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-fluoro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[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 166554074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).