4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide

C32H39N5O3 — CID 118703380

IUPAC4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide
SMILESCc1c(C)n(CCCN(C)C)c2ccc(Nc3ccc(C(=O)Nc4ccc(N5CCOCC5)c(O)c4)cc3)cc12
InChIInChI=1S/C32H39N5O3/c1-22-23(2)37(15-5-14-35(3)4)29-12-10-26(20-28(22)29)33-25-8-6-24(7-9-25)32(39)34-27-11-13-30(31(38)21-27)36-16-18-40-19-17-36/h6-13,20-21,33,38H,5,14-19H2,1-4H3,(H,34,39)
InChIKeyOLVRQFDSVJBIMY-UHFFFAOYSA-N
MW541.70 g/mol
LogP5.75
Rot. Bonds9

About 4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide

4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide (PubChem CID 118703380) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide
PubChem CID118703380
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide
SMILESCc1c(C)n(CCCN(C)C)c2ccc(Nc3ccc(C(=O)Nc4ccc(N5CCOCC5)c(O)c4)cc3)cc12
InChIInChI=1S/C32H39N5O3/c1-22-23(2)37(15-5-14-35(3)4)29-12-10-26(20-28(22)29)33-25-8-6-24(7-9-25)32(39)34-27-11-13-30(31(38)21-27)36-16-18-40-19-17-36/h6-13,20-21,33,38H,5,14-19H2,1-4H3,(H,34,39)
InChIKeyOLVRQFDSVJBIMY-UHFFFAOYSA-N
XLogP5.75
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-phenylbenzamide
CID 129206273
4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
N-(3,5-dihydroxy-4-pyridin-4-ylphenyl)-4-[[2,3-dimethyl-1-[5-(4-methylpiperazin-1-yl)pentyl]indol-5-yl]methyl]benzamide
CID 137163038
ethyl 5-[(4-methylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 7328776
1-benzyl-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2,3-dimethylindole-5-carboxamide
CID 58866413
5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid
CID 50807484
N-(9-ethylcarbazol-3-yl)-2-morpholin-4-yl-5-sulfamoylbenzamide
CID 35623772
3-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-morpholin-4-ylbenzamide
CID 131952772
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-methyl-3-morpholin-4-ylbenzamide
CID 46977366
N,N-dimethyl-4-[(4-morpholin-4-ylbenzoyl)amino]benzamide
CID 70703870
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,2,3-trimethylindole-5-carboxamide
CID 91957402
ethyl 5-[(3,4-dimethylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4903199

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide (CID 118703380) is 4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide is Cc1c(C)n(CCCN(C)C)c2ccc(Nc3ccc(C(=O)Nc4ccc(N5CCOCC5)c(O)c4)cc3)cc12.
What is the InChIKey of 4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide?
The InChIKey is OLVRQFDSVJBIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-22-23(2)37(15-5-14-35(3)4)29-12-10-26(20-28(22)29)33-25-8-6-24(7-9-25)32(39)34-27-11-13-30(31(38)21-27)36-16-18-40-19-17-36/h6-13,20-21,33,38H,5,14-19H2,1-4H3,(H,34,39).
What are the key properties of 4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide?
4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide has a molecular weight of 541.70 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-(dimethylamino)propyl]-2,3-dimethylindol-5-yl]amino]-N-(3-hydroxy-4-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 118703380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).