N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

C41H31Cl2N5O3S — CID 135277930

IUPACN-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)c2ccc(-c3cc(C(=O)Nc4cn(Cc5ccc(Cl)cc5)c5ccccc45)c(C)o3)cc12
InChIInChI=1S/C41H31Cl2N5O3S/c1-24-39(52-23-44-24)41(50)46-35-22-48(20-27-9-14-30(43)15-10-27)37-16-11-28(17-33(35)37)38-18-32(25(2)51-38)40(49)45-34-21-47(36-6-4-3-5-31(34)36)19-26-7-12-29(42)13-8-26/h3-18,21-23H,19-20H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyFPTMKOUUYDLUIB-UHFFFAOYSA-N
MW744.70 g/mol
LogP10.84
Rot. Bonds9

About N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 135277930) has the molecular formula C41H31Cl2N5O3S and a molecular weight of 744.70 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID135277930
Molecular FormulaC41H31Cl2N5O3S
Molecular Weight744.70 g/mol
Exact Mass743.15
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)c2ccc(-c3cc(C(=O)Nc4cn(Cc5ccc(Cl)cc5)c5ccccc45)c(C)o3)cc12
InChIInChI=1S/C41H31Cl2N5O3S/c1-24-39(52-23-44-24)41(50)46-35-22-48(20-27-9-14-30(43)15-10-27)37-16-11-28(17-33(35)37)38-18-32(25(2)51-38)40(49)45-34-21-47(36-6-4-3-5-31(34)36)19-26-7-12-29(42)13-8-26/h3-18,21-23H,19-20H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyFPTMKOUUYDLUIB-UHFFFAOYSA-N
XLogP10.84
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.70
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 135277930) is N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)c2ccc(-c3cc(C(=O)Nc4cn(Cc5ccc(Cl)cc5)c5ccccc45)c(C)o3)cc12.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is FPTMKOUUYDLUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31Cl2N5O3S/c1-24-39(52-23-44-24)41(50)46-35-22-48(20-27-9-14-30(43)15-10-27)37-16-11-28(17-33(35)37)38-18-32(25(2)51-38)40(49)45-34-21-47(36-6-4-3-5-31(34)36)19-26-7-12-29(42)13-8-26/h3-18,21-23H,19-20H2,1-2H3,(H,45,49)(H,46,50).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 744.70 g/mol, XLogP of 10.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-5-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]carbamoyl]-5-methylfuran-2-yl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135277930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).