6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide

C43H44Cl3N7O4 — CID 71155238

IUPAC6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide
SMILESCOCCOc1ccc(N2CCC(NC(=O)N(C)C)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C43H44Cl3N7O4/c1-26(32-13-10-28(44)22-34(32)46)53-25-47-39(27-8-6-5-7-9-27)41(53)38-33-14-11-29(45)23-35(33)49-40(38)42(54)50-36-24-31(57-21-20-56-4)12-15-37(36)52-18-16-30(17-19-52)48-43(55)51(2)3/h5-15,22-26,30,49H,16-21H2,1-4H3,(H,48,55)(H,50,54)/t26-/m0/s1
InChIKeyKRNOLCOBNWLPPM-SANMLTNESA-N
MW829.23 g/mol
LogP9.79
Rot. Bonds12

About 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide

6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide (PubChem CID 71155238) has the molecular formula C43H44Cl3N7O4 and a molecular weight of 829.23 g/mol. Its IUPAC name is 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide
PubChem CID71155238
Molecular FormulaC43H44Cl3N7O4
Molecular Weight829.23 g/mol
Exact Mass827.25
IUPAC Name6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide
SMILESCOCCOc1ccc(N2CCC(NC(=O)N(C)C)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C43H44Cl3N7O4/c1-26(32-13-10-28(44)22-34(32)46)53-25-47-39(27-8-6-5-7-9-27)41(53)38-33-14-11-29(45)23-35(33)49-40(38)42(54)50-36-24-31(57-21-20-56-4)12-15-37(36)52-18-16-30(17-19-52)48-43(55)51(2)3/h5-15,22-26,30,49H,16-21H2,1-4H3,(H,48,55)(H,50,54)/t26-/m0/s1
InChIKeyKRNOLCOBNWLPPM-SANMLTNESA-N
XLogP9.79
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.23
LogP ≤ 59.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide (CID 71155238) is 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide is COCCOc1ccc(N2CCC(NC(=O)N(C)C)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2[C@@H](C)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide?
The InChIKey is KRNOLCOBNWLPPM-SANMLTNESA-N. The full InChI is InChI=1S/C43H44Cl3N7O4/c1-26(32-13-10-28(44)22-34(32)46)53-25-47-39(27-8-6-5-7-9-27)41(53)38-33-14-11-29(45)23-35(33)49-40(38)42(54)50-36-24-31(57-21-20-56-4)12-15-37(36)52-18-16-30(17-19-52)48-43(55)51(2)3/h5-15,22-26,30,49H,16-21H2,1-4H3,(H,48,55)(H,50,54)/t26-/m0/s1.
What are the key properties of 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide has a molecular weight of 829.23 g/mol, XLogP of 9.79, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(dimethylcarbamoylamino)piperidin-1-yl]-5-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).