3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile

C37H32ClN5O4S — CID 137367858

IUPAC3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(-c4ccc(S(C)(=O)=O)nc4)c4cc(C)c(C#N)cc34)c2Cl)cc1
InChIInChI=1S/C37H32ClN5O4S/c1-24-15-34-31(16-27(24)17-39)33(23-43(34)28-9-14-36(41-18-28)48(4,44)45)32-19-40-20-35(37(32)38)42(21-25-5-10-29(46-2)11-6-25)22-26-7-12-30(47-3)13-8-26/h5-16,18-20,23H,21-22H2,1-4H3
InChIKeyIPBMSXWRHXTYQX-UHFFFAOYSA-N
MW678.21 g/mol
LogP7.55
Rot. Bonds10

About 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile

3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile (PubChem CID 137367858) has the molecular formula C37H32ClN5O4S and a molecular weight of 678.21 g/mol. Its IUPAC name is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile
PubChem CID137367858
Molecular FormulaC37H32ClN5O4S
Molecular Weight678.21 g/mol
Exact Mass677.19
IUPAC Name3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(-c4ccc(S(C)(=O)=O)nc4)c4cc(C)c(C#N)cc34)c2Cl)cc1
InChIInChI=1S/C37H32ClN5O4S/c1-24-15-34-31(16-27(24)17-39)33(23-43(34)28-9-14-36(41-18-28)48(4,44)45)32-19-40-20-35(37(32)38)42(21-25-5-10-29(46-2)11-6-25)22-26-7-12-30(47-3)13-8-26/h5-16,18-20,23H,21-22H2,1-4H3
InChIKeyIPBMSXWRHXTYQX-UHFFFAOYSA-N
XLogP7.55
TPSA110.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.21
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile?
The IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile (CID 137367858) is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile.
What is the SMILES notation for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile?
The canonical SMILES for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(-c4ccc(S(C)(=O)=O)nc4)c4cc(C)c(C#N)cc34)c2Cl)cc1.
What is the InChIKey of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile?
The InChIKey is IPBMSXWRHXTYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN5O4S/c1-24-15-34-31(16-27(24)17-39)33(23-43(34)28-9-14-36(41-18-28)48(4,44)45)32-19-40-20-35(37(32)38)42(21-25-5-10-29(46-2)11-6-25)22-26-7-12-30(47-3)13-8-26/h5-16,18-20,23H,21-22H2,1-4H3.
What are the key properties of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile?
3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile has a molecular weight of 678.21 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(6-methylsulfonyl-3-pyridinyl)indole-5-carbonitrile is sourced from PubChem (CID 137367858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).