6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide

C44H44Cl3N7O2 — CID 123853735

IUPAC6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESCC1CC=CN(Cc2ccc(Cl)cc2Cl)C(c2c(C(=O)Nc3cccnc3N3CCC(NC(=O)N4CCCC4)CC3)[nH]c3cc(Cl)ccc23)=C1c1ccccc1
InChIInChI=1S/C44H44Cl3N7O2/c1-28-9-8-22-54(27-30-13-14-31(45)25-35(30)47)41(38(28)29-10-3-2-4-11-29)39-34-16-15-32(46)26-37(34)50-40(39)43(55)51-36-12-7-19-48-42(36)52-23-17-33(18-24-52)49-44(56)53-20-5-6-21-53/h2-4,7-8,10-16,19,22,25-26,28,33,50H,5-6,9,17-18,20-21,23-24,27H2,1H3,(H,49,56)(H,51,55)
InChIKeyLTFQTRPJQMBGOG-UHFFFAOYSA-N
MW809.24 g/mol
LogP10.47
Rot. Bonds8

About 6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide

6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (PubChem CID 123853735) has the molecular formula C44H44Cl3N7O2 and a molecular weight of 809.24 g/mol. Its IUPAC name is 6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
PubChem CID123853735
Molecular FormulaC44H44Cl3N7O2
Molecular Weight809.24 g/mol
Exact Mass807.26
IUPAC Name6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESCC1CC=CN(Cc2ccc(Cl)cc2Cl)C(c2c(C(=O)Nc3cccnc3N3CCC(NC(=O)N4CCCC4)CC3)[nH]c3cc(Cl)ccc23)=C1c1ccccc1
InChIInChI=1S/C44H44Cl3N7O2/c1-28-9-8-22-54(27-30-13-14-31(45)25-35(30)47)41(38(28)29-10-3-2-4-11-29)39-34-16-15-32(46)26-37(34)50-40(39)43(55)51-36-12-7-19-48-42(36)52-23-17-33(18-24-52)49-44(56)53-20-5-6-21-53/h2-4,7-8,10-16,19,22,25-26,28,33,50H,5-6,9,17-18,20-21,23-24,27H2,1H3,(H,49,56)(H,51,55)
InChIKeyLTFQTRPJQMBGOG-UHFFFAOYSA-N
XLogP10.47
TPSA96.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.24
LogP ≤ 510.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (CID 123853735) is 6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is CC1CC=CN(Cc2ccc(Cl)cc2Cl)C(c2c(C(=O)Nc3cccnc3N3CCC(NC(=O)N4CCCC4)CC3)[nH]c3cc(Cl)ccc23)=C1c1ccccc1.
What is the InChIKey of 6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The InChIKey is LTFQTRPJQMBGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44Cl3N7O2/c1-28-9-8-22-54(27-30-13-14-31(45)25-35(30)47)41(38(28)29-10-3-2-4-11-29)39-34-16-15-32(46)26-37(34)50-40(39)43(55)51-36-12-7-19-48-42(36)52-23-17-33(18-24-52)49-44(56)53-20-5-6-21-53/h2-4,7-8,10-16,19,22,25-26,28,33,50H,5-6,9,17-18,20-21,23-24,27H2,1H3,(H,49,56)(H,51,55).
What are the key properties of 6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide has a molecular weight of 809.24 g/mol, XLogP of 10.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[(2,4-dichlorophenyl)methyl]-4-methyl-3-phenyl-4,5-dihydroazepin-2-yl]-N-[2-[4-(pyrrolidine-1-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 123853735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).