4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

C53H48ClN5O6S — CID 137367869

IUPAC4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(-c4ccc(S(=O)(=O)N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc4)c4cc(C)c(C#N)cc34)c2Cl)cc1
InChIInChI=1S/C53H48ClN5O6S/c1-36-26-51-48(27-41(36)28-55)50(49-29-56-30-52(53(49)54)57(31-37-6-16-43(62-2)17-7-37)32-38-8-18-44(63-3)19-9-38)35-59(51)42-14-24-47(25-15-42)66(60,61)58(33-39-10-20-45(64-4)21-11-39)34-40-12-22-46(65-5)23-13-40/h6-27,29-30,35H,31-34H2,1-5H3
InChIKeyGZMUOCDNNZMGJA-UHFFFAOYSA-N
MW918.52 g/mol
LogP11.16
Rot. Bonds17

About 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 137367869) has the molecular formula C53H48ClN5O6S and a molecular weight of 918.52 g/mol. Its IUPAC name is 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID137367869
Molecular FormulaC53H48ClN5O6S
Molecular Weight918.52 g/mol
Exact Mass917.30
IUPAC Name4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(-c4ccc(S(=O)(=O)N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc4)c4cc(C)c(C#N)cc34)c2Cl)cc1
InChIInChI=1S/C53H48ClN5O6S/c1-36-26-51-48(27-41(36)28-55)50(49-29-56-30-52(53(49)54)57(31-37-6-16-43(62-2)17-7-37)32-38-8-18-44(63-3)19-9-38)35-59(51)42-14-24-47(25-15-42)66(60,61)58(33-39-10-20-45(64-4)21-11-39)34-40-12-22-46(65-5)23-13-40/h6-27,29-30,35H,31-34H2,1-5H3
InChIKeyGZMUOCDNNZMGJA-UHFFFAOYSA-N
XLogP11.16
TPSA119.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.52
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 137367869) is 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(-c4ccc(S(=O)(=O)N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc4)c4cc(C)c(C#N)cc34)c2Cl)cc1.
What is the InChIKey of 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is GZMUOCDNNZMGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48ClN5O6S/c1-36-26-51-48(27-41(36)28-55)50(49-29-56-30-52(53(49)54)57(31-37-6-16-43(62-2)17-7-37)32-38-8-18-44(63-3)19-9-38)35-59(51)42-14-24-47(25-15-42)66(60,61)58(33-39-10-20-45(64-4)21-11-39)34-40-12-22-46(65-5)23-13-40/h6-27,29-30,35H,31-34H2,1-5H3.
What are the key properties of 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 918.52 g/mol, XLogP of 11.16, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-cyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 137367869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).