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

C40H46FN5O6 — CID 167271500

IUPAC5-(5-fluoro-1H-indole-3-carbonyl)-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)c2c[nH]c3ccc(F)cc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
InChIInChI=1S/C40H46FN5O6/c1-24(2)52-35-16-13-26(17-36(35)51-4)39(49)45-20-27-21-46(40(50)30-19-43-33-15-14-28(41)18-29(30)33)23-32(31(27)22-45)37(47)44-34(38(48)42-3)12-8-11-25-9-6-5-7-10-25/h5-7,9-10,13-19,24,27,31-32,34,43H,8,11-12,20-23H2,1-4H3,(H,42,48)(H,44,47)
InChIKeyVAJCXBKFPZVIBI-UHFFFAOYSA-N
MW711.84 g/mol
LogP4.82
Rot. Bonds12

About 5-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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 167271500) has the molecular formula C40H46FN5O6 and a molecular weight of 711.84 g/mol. Its IUPAC name is 5-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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 CID167271500
Molecular FormulaC40H46FN5O6
Molecular Weight711.84 g/mol
Exact Mass711.34
IUPAC Name5-(5-fluoro-1H-indole-3-carbonyl)-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)c2c[nH]c3ccc(F)cc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
InChIInChI=1S/C40H46FN5O6/c1-24(2)52-35-16-13-26(17-36(35)51-4)39(49)45-20-27-21-46(40(50)30-19-43-33-15-14-28(41)18-29(30)33)23-32(31(27)22-45)37(47)44-34(38(48)42-3)12-8-11-25-9-6-5-7-10-25/h5-7,9-10,13-19,24,27,31-32,34,43H,8,11-12,20-23H2,1-4H3,(H,42,48)(H,44,47)
InChIKeyVAJCXBKFPZVIBI-UHFFFAOYSA-N
XLogP4.82
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.84
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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 167271500) is 5-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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)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-[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 VAJCXBKFPZVIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN5O6/c1-24(2)52-35-16-13-26(17-36(35)51-4)39(49)45-20-27-21-46(40(50)30-19-43-33-15-14-28(41)18-29(30)33)23-32(31(27)22-45)37(47)44-34(38(48)42-3)12-8-11-25-9-6-5-7-10-25/h5-7,9-10,13-19,24,27,31-32,34,43H,8,11-12,20-23H2,1-4H3,(H,42,48)(H,44,47).
What are the key properties of 5-(5-fluoro-1H-indole-3-carbonyl)-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-(5-fluoro-1H-indole-3-carbonyl)-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 711.84 g/mol, XLogP of 4.82, 12 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-[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 167271500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).