5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene

C38H41ClF3N5O5 — CID 166554106

IUPAC5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene
SMILESCCCc1ccccc1.CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CC21
InChIInChI=1S/C29H29ClF3N5O5.C9H12/c1-34-25(39)11-36-27(41)23-15-37(26(40)8-17-10-35-24-9-19(30)4-7-21(17)24)12-18-13-38(14-22(18)23)28(42)16-2-5-20(6-3-16)43-29(31,32)33;1-2-6-9-7-4-3-5-8-9/h2-7,9-10,18,22-23,35H,8,11-15H2,1H3,(H,34,39)(H,36,41);3-5,7-8H,2,6H2,1H3
InChIKeyXSKRCYBFGMDORZ-UHFFFAOYSA-N
MW740.22 g/mol
LogP5.61
Rot. Bonds9

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene

5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (PubChem CID 166554106) has the molecular formula C38H41ClF3N5O5 and a molecular weight of 740.22 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene.

Molecular Properties

Compound Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene
PubChem CID166554106
Molecular FormulaC38H41ClF3N5O5
Molecular Weight740.22 g/mol
Exact Mass739.27
IUPAC Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene
SMILESCCCc1ccccc1.CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CC21
InChIInChI=1S/C29H29ClF3N5O5.C9H12/c1-34-25(39)11-36-27(41)23-15-37(26(40)8-17-10-35-24-9-19(30)4-7-21(17)24)12-18-13-38(14-22(18)23)28(42)16-2-5-20(6-3-16)43-29(31,32)33;1-2-6-9-7-4-3-5-8-9/h2-7,9-10,18,22-23,35H,8,11-15H2,1H3,(H,34,39)(H,36,41);3-5,7-8H,2,6H2,1H3
InChIKeyXSKRCYBFGMDORZ-UHFFFAOYSA-N
XLogP5.61
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.22
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene 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-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?
The IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (CID 166554106) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene.
What is the SMILES notation for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?
The canonical SMILES for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene is CCCc1ccccc1.CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CC21.
What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?
The InChIKey is XSKRCYBFGMDORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O5.C9H12/c1-34-25(39)11-36-27(41)23-15-37(26(40)8-17-10-35-24-9-19(30)4-7-21(17)24)12-18-13-38(14-22(18)23)28(42)16-2-5-20(6-3-16)43-29(31,32)33;1-2-6-9-7-4-3-5-8-9/h2-7,9-10,18,22-23,35H,8,11-15H2,1H3,(H,34,39)(H,36,41);3-5,7-8H,2,6H2,1H3.
What are the key properties of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?
5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene has a molecular weight of 740.22 g/mol, XLogP of 5.61, 9 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]-N-[2-(methylamino)-2-oxoethyl]-2-[4-(trifluoromethoxy)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene is sourced from PubChem (CID 166554106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).