N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C28H35N3O4 — CID 70967902

IUPACN-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(CNCC2CCOCC2)[nH]c2ccc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)cc12
InChIInChI=1S/C28H35N3O4/c1-19-25-15-22(6-9-26(25)31-27(19)17-29-16-20-10-13-33-14-11-20)30-28(32)21-4-7-23(8-5-21)35-18-24-3-2-12-34-24/h4-9,15,20,24,29,31H,2-3,10-14,16-18H2,1H3,(H,30,32)/t24-/m0/s1
InChIKeyWUTSOEAOSYPFRY-DEOSSOPVSA-N
MW477.61 g/mol
LogP4.80
Rot. Bonds9

About N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 70967902) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
PubChem CID70967902
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC NameN-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(CNCC2CCOCC2)[nH]c2ccc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)cc12
InChIInChI=1S/C28H35N3O4/c1-19-25-15-22(6-9-26(25)31-27(19)17-29-16-20-10-13-33-14-11-20)30-28(32)21-4-7-23(8-5-21)35-18-24-3-2-12-34-24/h4-9,15,20,24,29,31H,2-3,10-14,16-18H2,1H3,(H,30,32)/t24-/m0/s1
InChIKeyWUTSOEAOSYPFRY-DEOSSOPVSA-N
XLogP4.80
TPSA84.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-inden-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 148656711
N-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580258
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70968050
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
4-(2-methoxyethoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 40796712
methyl 1,3-dimethyl-5-[[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]amino]indole-2-carboxylate
CID 70968014
N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967935
4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzamide
CID 4786441
N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pyridine-4-carboxamide
CID 7447165
4-tert-butyl-N-[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]benzamide
CID 17232441

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 70967902) is N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is Cc1c(CNCC2CCOCC2)[nH]c2ccc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)cc12.
What is the InChIKey of N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is WUTSOEAOSYPFRY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-19-25-15-22(6-9-26(25)31-27(19)17-29-16-20-10-13-33-14-11-20)30-28(32)21-4-7-23(8-5-21)35-18-24-3-2-12-34-24/h4-9,15,20,24,29,31H,2-3,10-14,16-18H2,1H3,(H,30,32)/t24-/m0/s1.
What are the key properties of N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 477.61 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 70967902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).