3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile

C37H32ClN5O3 — CID 137367959

IUPAC3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(-c4ccn(C)c(=O)c4)c4cc(C)c(C#N)cc34)c2Cl)cc1
InChIInChI=1S/C37H32ClN5O3/c1-24-15-34-31(16-27(24)18-39)33(23-43(34)28-13-14-41(2)36(44)17-28)32-19-40-20-35(37(32)38)42(21-25-5-9-29(45-3)10-6-25)22-26-7-11-30(46-4)12-8-26/h5-17,19-20,23H,21-22H2,1-4H3
InChIKeyATPAQNMWFDWQQO-UHFFFAOYSA-N
MW630.15 g/mol
LogP7.45
Rot. Bonds9

About 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile

3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile (PubChem CID 137367959) has the molecular formula C37H32ClN5O3 and a molecular weight of 630.15 g/mol. Its IUPAC name is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile
PubChem CID137367959
Molecular FormulaC37H32ClN5O3
Molecular Weight630.15 g/mol
Exact Mass629.22
IUPAC Name3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(-c4ccn(C)c(=O)c4)c4cc(C)c(C#N)cc34)c2Cl)cc1
InChIInChI=1S/C37H32ClN5O3/c1-24-15-34-31(16-27(24)18-39)33(23-43(34)28-13-14-41(2)36(44)17-28)32-19-40-20-35(37(32)38)42(21-25-5-9-29(45-3)10-6-25)22-26-7-11-30(46-4)12-8-26/h5-17,19-20,23H,21-22H2,1-4H3
InChIKeyATPAQNMWFDWQQO-UHFFFAOYSA-N
XLogP7.45
TPSA85.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.15
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile?
The IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile (CID 137367959) is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile.
What is the SMILES notation for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile?
The canonical SMILES for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(-c4ccn(C)c(=O)c4)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-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile?
The InChIKey is ATPAQNMWFDWQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN5O3/c1-24-15-34-31(16-27(24)18-39)33(23-43(34)28-13-14-41(2)36(44)17-28)32-19-40-20-35(37(32)38)42(21-25-5-9-29(45-3)10-6-25)22-26-7-11-30(46-4)12-8-26/h5-17,19-20,23H,21-22H2,1-4H3.
What are the key properties of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile?
3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile has a molecular weight of 630.15 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-(1-methyl-2-oxo-4-pyridinyl)indole-5-carbonitrile is sourced from PubChem (CID 137367959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).