5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide

C30H36ClN5O3 — CID 166553985

IUPAC5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide
SMILESCNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CNCC21
InChIInChI=1S/C30H36ClN5O3/c1-32-30(39)26(9-5-8-19-6-3-2-4-7-19)35-29(38)25-18-36(17-21-14-33-16-24(21)25)28(37)12-20-15-34-27-13-22(31)10-11-23(20)27/h2-4,6-7,10-11,13,15,21,24-26,33-34H,5,8-9,12,14,16-18H2,1H3,(H,32,39)(H,35,38)/t21?,24?,25?,26-/m0/s1
InChIKeyDCLONDWHMWPVJE-LRTZIMBBSA-N
MW550.10 g/mol
LogP2.91
Rot. Bonds9

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide

5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 166553985) has the molecular formula C30H36ClN5O3 and a molecular weight of 550.10 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide
PubChem CID166553985
Molecular FormulaC30H36ClN5O3
Molecular Weight550.10 g/mol
Exact Mass549.25
IUPAC Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide
SMILESCNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CNCC21
InChIInChI=1S/C30H36ClN5O3/c1-32-30(39)26(9-5-8-19-6-3-2-4-7-19)35-29(38)25-18-36(17-21-14-33-16-24(21)25)28(37)12-20-15-34-27-13-22(31)10-11-23(20)27/h2-4,6-7,10-11,13,15,21,24-26,33-34H,5,8-9,12,14,16-18H2,1H3,(H,32,39)(H,35,38)/t21?,24?,25?,26-/m0/s1
InChIKeyDCLONDWHMWPVJE-LRTZIMBBSA-N
XLogP2.91
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide?
The IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide (CID 166553985) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide.
What is the SMILES notation for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide?
The canonical SMILES for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide is CNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CNCC21.
What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide?
The InChIKey is DCLONDWHMWPVJE-LRTZIMBBSA-N. The full InChI is InChI=1S/C30H36ClN5O3/c1-32-30(39)26(9-5-8-19-6-3-2-4-7-19)35-29(38)25-18-36(17-21-14-33-16-24(21)25)28(37)12-20-15-34-27-13-22(31)10-11-23(20)27/h2-4,6-7,10-11,13,15,21,24-26,33-34H,5,8-9,12,14,16-18H2,1H3,(H,32,39)(H,35,38)/t21?,24?,25?,26-/m0/s1.
What are the key properties of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide?
5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 550.10 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 166553985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).