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

C43H46ClN5O5 — CID 166553812

IUPAC5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(3-phenoxybenzoyl)-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)c3cccc(Oc4ccccc4)c3)CC21
InChIInChI=1S/C34H34ClN5O5.C9H12/c1-36-31(41)16-38-33(43)29-20-39(32(42)13-22-15-37-30-14-24(35)10-11-27(22)30)17-23-18-40(19-28(23)29)34(44)21-6-5-9-26(12-21)45-25-7-3-2-4-8-25;1-2-6-9-7-4-3-5-8-9/h2-12,14-15,23,28-29,37H,13,16-20H2,1H3,(H,36,41)(H,38,43);3-5,7-8H,2,6H2,1H3
InChIKeyXIGDAILHHHYKFH-UHFFFAOYSA-N
MW748.32 g/mol
LogP6.50
Rot. Bonds10

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(3-phenoxybenzoyl)-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-(3-phenoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (PubChem CID 166553812) has the molecular formula C43H46ClN5O5 and a molecular weight of 748.32 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(3-phenoxybenzoyl)-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-(3-phenoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene
PubChem CID166553812
Molecular FormulaC43H46ClN5O5
Molecular Weight748.32 g/mol
Exact Mass747.32
IUPAC Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(3-phenoxybenzoyl)-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)c3cccc(Oc4ccccc4)c3)CC21
InChIInChI=1S/C34H34ClN5O5.C9H12/c1-36-31(41)16-38-33(43)29-20-39(32(42)13-22-15-37-30-14-24(35)10-11-27(22)30)17-23-18-40(19-28(23)29)34(44)21-6-5-9-26(12-21)45-25-7-3-2-4-8-25;1-2-6-9-7-4-3-5-8-9/h2-12,14-15,23,28-29,37H,13,16-20H2,1H3,(H,36,41)(H,38,43);3-5,7-8H,2,6H2,1H3
InChIKeyXIGDAILHHHYKFH-UHFFFAOYSA-N
XLogP6.50
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.32
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(3-phenoxybenzoyl)-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-(3-phenoxybenzoyl)-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-(3-phenoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene (CID 166553812) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(3-phenoxybenzoyl)-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-(3-phenoxybenzoyl)-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-(3-phenoxybenzoyl)-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)c3cccc(Oc4ccccc4)c3)CC21.
What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-N-[2-(methylamino)-2-oxoethyl]-2-(3-phenoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene?
The InChIKey is XIGDAILHHHYKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN5O5.C9H12/c1-36-31(41)16-38-33(43)29-20-39(32(42)13-22-15-37-30-14-24(35)10-11-27(22)30)17-23-18-40(19-28(23)29)34(44)21-6-5-9-26(12-21)45-25-7-3-2-4-8-25;1-2-6-9-7-4-3-5-8-9/h2-12,14-15,23,28-29,37H,13,16-20H2,1H3,(H,36,41)(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-(3-phenoxybenzoyl)-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-(3-phenoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene has a molecular weight of 748.32 g/mol, XLogP of 6.50, 10 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-(3-phenoxybenzoyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide;propylbenzene is sourced from PubChem (CID 166553812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).