N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide

C38H38N6O3 — CID 69340564

IUPACN-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCCCC5)c5ccccc54)cc3)cc2)c(C#N)c1
InChIInChI=1S/C38H38N6O3/c1-26(2)40-38(46)42-31-14-19-36(28(22-31)23-39)47-33-17-12-30(13-18-33)41-37(45)27-10-15-32(16-11-27)44-25-29(24-43-20-6-3-7-21-43)34-8-4-5-9-35(34)44/h4-5,8-19,22,25-26H,3,6-7,20-21,24H2,1-2H3,(H,41,45)(H2,40,42,46)
InChIKeyJLCZKRHVTSFZQY-UHFFFAOYSA-N
MW626.76 g/mol
LogP8.06
Rot. Bonds9

About N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide

N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide (PubChem CID 69340564) has the molecular formula C38H38N6O3 and a molecular weight of 626.76 g/mol. Its IUPAC name is N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
PubChem CID69340564
Molecular FormulaC38H38N6O3
Molecular Weight626.76 g/mol
Exact Mass626.30
IUPAC NameN-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCCCC5)c5ccccc54)cc3)cc2)c(C#N)c1
InChIInChI=1S/C38H38N6O3/c1-26(2)40-38(46)42-31-14-19-36(28(22-31)23-39)47-33-17-12-30(13-18-33)41-37(45)27-10-15-32(16-11-27)44-25-29(24-43-20-6-3-7-21-43)34-8-4-5-9-35(34)44/h4-5,8-19,22,25-26H,3,6-7,20-21,24H2,1-2H3,(H,41,45)(H2,40,42,46)
InChIKeyJLCZKRHVTSFZQY-UHFFFAOYSA-N
XLogP8.06
TPSA111.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 16739768
N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide
CID 69331618
4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[3-methyl-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 87787445
4-[5-methoxy-3-(pyrrolidin-1-ylmethyl)indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69332295
4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69332354
4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 16739890
N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
CID 16739765
N-[5-[[4-(pentan-3-ylcarbamoylamino)phenyl]methyl]-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
CID 16739536
N-[4-[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
CID 69332198
N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
CID 16739537
N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide
CID 16739397
1-[4-(2-cyanophenoxy)phenyl]-3-(3-methylbutan-2-yl)urea
CID 60576984

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?
The IUPAC name of N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide (CID 69340564) is N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide.
What is the SMILES notation for N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?
The canonical SMILES for N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide is CC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCCCC5)c5ccccc54)cc3)cc2)c(C#N)c1.
What is the InChIKey of N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?
The InChIKey is JLCZKRHVTSFZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O3/c1-26(2)40-38(46)42-31-14-19-36(28(22-31)23-39)47-33-17-12-30(13-18-33)41-37(45)27-10-15-32(16-11-27)44-25-29(24-43-20-6-3-7-21-43)34-8-4-5-9-35(34)44/h4-5,8-19,22,25-26H,3,6-7,20-21,24H2,1-2H3,(H,41,45)(H2,40,42,46).
What are the key properties of N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide?
N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide has a molecular weight of 626.76 g/mol, XLogP of 8.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide is sourced from PubChem (CID 69340564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).