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

C39H42ClN7O4 — CID 166554251

IUPAC5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(2-methylindazole-3-carbonyl)-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)c3c4ccccc4nn3C)CC21
InChIInChI=1S/C39H42ClN7O4/c1-41-38(50)33(14-8-11-24-9-4-3-5-10-24)43-37(49)31-23-46(35(48)17-25-19-42-34-18-27(40)15-16-28(25)34)20-26-21-47(22-30(26)31)39(51)36-29-12-6-7-13-32(29)44-45(36)2/h3-7,9-10,12-13,15-16,18-19,26,30-31,33,42H,8,11,14,17,20-23H2,1-2H3,(H,41,50)(H,43,49)/t26?,30?,31?,33-/m0/s1
InChIKeyFEHQSONSEQVANQ-SMOMKTSGSA-N
MW708.26 g/mol
LogP4.35
Rot. Bonds10

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(2-methylindazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[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]-2-(2-methylindazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 166554251) has the molecular formula C39H42ClN7O4 and a molecular weight of 708.26 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]-2-(2-methylindazole-3-carbonyl)-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]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(2-methylindazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
PubChem CID166554251
Molecular FormulaC39H42ClN7O4
Molecular Weight708.26 g/mol
Exact Mass707.30
IUPAC Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(2-methylindazole-3-carbonyl)-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)c3c4ccccc4nn3C)CC21
InChIInChI=1S/C39H42ClN7O4/c1-41-38(50)33(14-8-11-24-9-4-3-5-10-24)43-37(49)31-23-46(35(48)17-25-19-42-34-18-27(40)15-16-28(25)34)20-26-21-47(22-30(26)31)39(51)36-29-12-6-7-13-32(29)44-45(36)2/h3-7,9-10,12-13,15-16,18-19,26,30-31,33,42H,8,11,14,17,20-23H2,1-2H3,(H,41,50)(H,43,49)/t26?,30?,31?,33-/m0/s1
InChIKeyFEHQSONSEQVANQ-SMOMKTSGSA-N
XLogP4.35
TPSA132.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.26
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(2-methylindazole-3-carbonyl)-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-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(2-methylindazole-3-carbonyl)-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]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(2-methylindazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 166554251) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(2-methylindazole-3-carbonyl)-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]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(2-methylindazole-3-carbonyl)-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]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(2-methylindazole-3-carbonyl)-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)c3c4ccccc4nn3C)CC21.
What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-2-(2-methylindazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
The InChIKey is FEHQSONSEQVANQ-SMOMKTSGSA-N. The full InChI is InChI=1S/C39H42ClN7O4/c1-41-38(50)33(14-8-11-24-9-4-3-5-10-24)43-37(49)31-23-46(35(48)17-25-19-42-34-18-27(40)15-16-28(25)34)20-26-21-47(22-30(26)31)39(51)36-29-12-6-7-13-32(29)44-45(36)2/h3-7,9-10,12-13,15-16,18-19,26,30-31,33,42H,8,11,14,17,20-23H2,1-2H3,(H,41,50)(H,43,49)/t26?,30?,31?,33-/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]-2-(2-methylindazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[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]-2-(2-methylindazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 708.26 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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]-2-(2-methylindazole-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 166554251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).