5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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

C40H45ClFN5O5 — CID 166554182

IUPAC5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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
SMILESCNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(F)c3)CC21
InChIInChI=1S/C40H45ClFN5O5/c1-24(2)52-36-15-12-26(16-33(36)42)40(51)47-21-28-20-46(37(48)17-27-19-44-35-18-29(41)13-14-30(27)35)23-32(31(28)22-47)38(49)45-34(39(50)43-3)11-7-10-25-8-5-4-6-9-25/h4-6,8-9,12-16,18-19,24,28,31-32,34,44H,7,10-11,17,20-23H2,1-3H3,(H,43,50)(H,45,49)/t28?,31?,32?,34-/m0/s1
InChIKeyJDDOGXNNSLZLIQ-BIRAPYSESA-N
MW730.28 g/mol
LogP5.39
Rot. Bonds12

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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 166554182) has the molecular formula C40H45ClFN5O5 and a molecular weight of 730.28 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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 Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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 CID166554182
Molecular FormulaC40H45ClFN5O5
Molecular Weight730.28 g/mol
Exact Mass729.31
IUPAC Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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
SMILESCNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(F)c3)CC21
InChIInChI=1S/C40H45ClFN5O5/c1-24(2)52-36-15-12-26(16-33(36)42)40(51)47-21-28-20-46(37(48)17-27-19-44-35-18-29(41)13-14-30(27)35)23-32(31(28)22-47)38(49)45-34(39(50)43-3)11-7-10-25-8-5-4-6-9-25/h4-6,8-9,12-16,18-19,24,28,31-32,34,44H,7,10-11,17,20-23H2,1-3H3,(H,43,50)(H,45,49)/t28?,31?,32?,34-/m0/s1
InChIKeyJDDOGXNNSLZLIQ-BIRAPYSESA-N
XLogP5.39
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.28
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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 166554182) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(F)c3)CC21.
What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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 JDDOGXNNSLZLIQ-BIRAPYSESA-N. The full InChI is InChI=1S/C40H45ClFN5O5/c1-24(2)52-36-15-12-26(16-33(36)42)40(51)47-21-28-20-46(37(48)17-27-19-44-35-18-29(41)13-14-30(27)35)23-32(31(28)22-47)38(49)45-34(39(50)43-3)11-7-10-25-8-5-4-6-9-25/h4-6,8-9,12-16,18-19,24,28,31-32,34,44H,7,10-11,17,20-23H2,1-3H3,(H,43,50)(H,45,49)/t28?,31?,32?,34-/m0/s1.
What are the key properties of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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 730.28 g/mol, XLogP of 5.39, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-fluoro-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 166554182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).