4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide

C38H41N5O3 — CID 16739890

IUPAC4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CNC5CCCCC5)c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C38H41N5O3/c1-26(2)40-38(45)42-31-16-22-34(23-17-31)46-33-20-14-30(15-21-33)41-37(44)27-12-18-32(19-13-27)43-25-28(35-10-6-7-11-36(35)43)24-39-29-8-4-3-5-9-29/h6-7,10-23,25-26,29,39H,3-5,8-9,24H2,1-2H3,(H,41,44)(H2,40,42,45)
InChIKeySMOHTLDALYGVME-UHFFFAOYSA-N
MW615.78 g/mol
LogP8.63
Rot. Bonds10

About 4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide

4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide (PubChem CID 16739890) has the molecular formula C38H41N5O3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
PubChem CID16739890
Molecular FormulaC38H41N5O3
Molecular Weight615.78 g/mol
Exact Mass615.32
IUPAC Name4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CNC5CCCCC5)c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C38H41N5O3/c1-26(2)40-38(45)42-31-16-22-34(23-17-31)46-33-20-14-30(15-21-33)41-37(44)27-12-18-32(19-13-27)43-25-28(35-10-6-7-11-36(35)43)24-39-29-8-4-3-5-9-29/h6-7,10-23,25-26,29,39H,3-5,8-9,24H2,1-2H3,(H,41,44)(H2,40,42,45)
InChIKeySMOHTLDALYGVME-UHFFFAOYSA-N
XLogP8.63
TPSA96.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 58.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide with MolForge

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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
4-[3-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69332354
N-[2-methoxy-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]benzamide
CID 69331618
N-[4-[2-cyano-4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
CID 69340564
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-(3-cyclopentylpropyl)indol-1-yl]-N-[4-[4-(cyclopropylcarbamoylamino)cyclohexa-1,3-dien-1-yl]oxyphenyl]benzamide
CID 143491843
4-methyl-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 143491833
N-[4-[4-(diethylaminocarbamoylamino)phenoxy]-3-methylphenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
CID 16739765
4-(cyclohexylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180621
N-[5-[4-(pentan-3-ylcarbamoylamino)phenyl]sulfanyl-1,3-thiazol-2-yl]-4-[3-(piperidin-1-ylmethyl)indol-1-yl]benzamide
CID 16739537
4-(propan-2-ylcarbamoylamino)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55829604

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?
The IUPAC name of 4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide (CID 16739890) is 4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide.
What is the SMILES notation for 4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?
The canonical SMILES for 4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide is CC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CNC5CCCCC5)c5ccccc54)cc3)cc2)cc1.
What is the InChIKey of 4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?
The InChIKey is SMOHTLDALYGVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O3/c1-26(2)40-38(45)42-31-16-22-34(23-17-31)46-33-20-14-30(15-21-33)41-37(44)27-12-18-32(19-13-27)43-25-28(35-10-6-7-11-36(35)43)24-39-29-8-4-3-5-9-29/h6-7,10-23,25-26,29,39H,3-5,8-9,24H2,1-2H3,(H,41,44)(H2,40,42,45).
What are the key properties of 4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide?
4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide has a molecular weight of 615.78 g/mol, XLogP of 8.63, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(cyclohexylamino)methyl]indol-1-yl]-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide is sourced from PubChem (CID 16739890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).