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

C42H45ClN6O4 — CID 166554084

IUPAC5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(4-pyridin-4-ylbenzoyl)-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(-c4ccncc4)cc3)CC21
InChIInChI=1S/C33H33ClN6O4.C9H12/c1-35-30(41)15-38-32(43)28-19-39(31(42)12-23-14-37-29-13-25(34)6-7-26(23)29)16-24-17-40(18-27(24)28)33(44)22-4-2-20(3-5-22)21-8-10-36-11-9-21;1-2-6-9-7-4-3-5-8-9/h2-11,13-14,24,27-28,37H,12,15-19H2,1H3,(H,35,41)(H,38,43);3-5,7-8H,2,6H2,1H3
InChIKeyKWXGFLYTHSAHOB-UHFFFAOYSA-N
MW733.31 g/mol
LogP5.77
Rot. Bonds9

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(4-pyridin-4-ylbenzoyl)-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-pyridin-4-ylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (PubChem CID 166554084) has the molecular formula C42H45ClN6O4 and a molecular weight of 733.31 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(4-pyridin-4-ylbenzoyl)-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-pyridin-4-ylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene
PubChem CID166554084
Molecular FormulaC42H45ClN6O4
Molecular Weight733.31 g/mol
Exact Mass732.32
IUPAC Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(4-pyridin-4-ylbenzoyl)-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(-c4ccncc4)cc3)CC21
InChIInChI=1S/C33H33ClN6O4.C9H12/c1-35-30(41)15-38-32(43)28-19-39(31(42)12-23-14-37-29-13-25(34)6-7-26(23)29)16-24-17-40(18-27(24)28)33(44)22-4-2-20(3-5-22)21-8-10-36-11-9-21;1-2-6-9-7-4-3-5-8-9/h2-11,13-14,24,27-28,37H,12,15-19H2,1H3,(H,35,41)(H,38,43);3-5,7-8H,2,6H2,1H3
InChIKeyKWXGFLYTHSAHOB-UHFFFAOYSA-N
XLogP5.77
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.31
LogP ≤ 55.77
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-pyridin-4-ylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene 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]-N-[2-(methylamino)-2-oxoethyl]-2-(4-pyridin-4-ylbenzoyl)-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-pyridin-4-ylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (CID 166554084) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(4-pyridin-4-ylbenzoyl)-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-pyridin-4-ylbenzoyl)-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-pyridin-4-ylbenzoyl)-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(-c4ccncc4)cc3)CC21.
What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(4-pyridin-4-ylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?
The InChIKey is KWXGFLYTHSAHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6O4.C9H12/c1-35-30(41)15-38-32(43)28-19-39(31(42)12-23-14-37-29-13-25(34)6-7-26(23)29)16-24-17-40(18-27(24)28)33(44)22-4-2-20(3-5-22)21-8-10-36-11-9-21;1-2-6-9-7-4-3-5-8-9/h2-11,13-14,24,27-28,37H,12,15-19H2,1H3,(H,35,41)(H,38,43);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-pyridin-4-ylbenzoyl)-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-pyridin-4-ylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene has a molecular weight of 733.31 g/mol, XLogP of 5.77, 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-pyridin-4-ylbenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene is sourced from PubChem (CID 166554084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).