5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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

C39H43ClF3N5O6 — CID 166554286

IUPAC5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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(F)(F)F)c(OC)c3)CC21
InChIInChI=1S/C39H43ClF3N5O6/c1-44-37(51)31(10-6-9-23-7-4-3-5-8-23)46-36(50)30-22-47(35(49)16-25-18-45-32-17-27(40)12-13-28(25)32)19-26-20-48(21-29(26)30)38(52)24-11-14-33(34(15-24)53-2)54-39(41,42)43/h3-5,7-8,11-15,17-18,26,29-31,38,45,52H,6,9-10,16,19-22H2,1-2H3,(H,44,51)(H,46,50)/t26?,29?,30?,31-,38?/m0/s1
InChIKeyUNRKIBSDEFYJDU-DBMHKYJPSA-N
MW770.25 g/mol
LogP5.22
Rot. Bonds13

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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 166554286) has the molecular formula C39H43ClF3N5O6 and a molecular weight of 770.25 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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 CID166554286
Molecular FormulaC39H43ClF3N5O6
Molecular Weight770.25 g/mol
Exact Mass769.29
IUPAC Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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(F)(F)F)c(OC)c3)CC21
InChIInChI=1S/C39H43ClF3N5O6/c1-44-37(51)31(10-6-9-23-7-4-3-5-8-23)46-36(50)30-22-47(35(49)16-25-18-45-32-17-27(40)12-13-28(25)32)19-26-20-48(21-29(26)30)38(52)24-11-14-33(34(15-24)53-2)54-39(41,42)43/h3-5,7-8,11-15,17-18,26,29-31,38,45,52H,6,9-10,16,19-22H2,1-2H3,(H,44,51)(H,46,50)/t26?,29?,30?,31-,38?/m0/s1
InChIKeyUNRKIBSDEFYJDU-DBMHKYJPSA-N
XLogP5.22
TPSA136.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.25
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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

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Related Compounds

CID 122661600
CID 122661600
CID 122661597
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CID 54581461
CID 54581461
CID 6001895
CID 6001895
CID 45963213
CID 45963213
CID 69280064
CID 69280064
CID 166553849
CID 166553849
CID 166553890
CID 166553890
CID 166554000
CID 166554000
CID 166554074
CID 166554074
CID 166554106
CID 166554106
CID 166554182
CID 166554182

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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 166554286) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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(F)(F)F)c(OC)c3)CC21.
What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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 UNRKIBSDEFYJDU-DBMHKYJPSA-N. The full InChI is InChI=1S/C39H43ClF3N5O6/c1-44-37(51)31(10-6-9-23-7-4-3-5-8-23)46-36(50)30-22-47(35(49)16-25-18-45-32-17-27(40)12-13-28(25)32)19-26-20-48(21-29(26)30)38(52)24-11-14-33(34(15-24)53-2)54-39(41,42)43/h3-5,7-8,11-15,17-18,26,29-31,38,45,52H,6,9-10,16,19-22H2,1-2H3,(H,44,51)(H,46,50)/t26?,29?,30?,31-,38?/m0/s1.
What are the key properties of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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 770.25 g/mol, XLogP of 5.22, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-[hydroxy-[3-methoxy-4-(trifluoromethoxy)phenyl]methyl]-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 166554286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).