N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C27H35N3O4 — CID 70967935

IUPACN-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(CNCC(C)(C)O)n(C)c2ccc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)cc12
InChIInChI=1S/C27H35N3O4/c1-18-23-14-20(9-12-24(23)30(4)25(18)15-28-17-27(2,3)32)29-26(31)19-7-10-21(11-8-19)34-16-22-6-5-13-33-22/h7-12,14,22,28,32H,5-6,13,15-17H2,1-4H3,(H,29,31)/t22-/m0/s1
InChIKeyNRQSMRDEKCUQFZ-QFIPXVFZSA-N
MW465.59 g/mol
LogP4.16
Rot. Bonds9

About N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 70967935) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
PubChem CID70967935
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC NameN-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(CNCC(C)(C)O)n(C)c2ccc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)cc12
InChIInChI=1S/C27H35N3O4/c1-18-23-14-20(9-12-24(23)30(4)25(18)15-28-17-27(2,3)32)29-26(31)19-7-10-21(11-8-19)34-16-22-6-5-13-33-22/h7-12,14,22,28,32H,5-6,13,15-17H2,1-4H3,(H,29,31)/t22-/m0/s1
InChIKeyNRQSMRDEKCUQFZ-QFIPXVFZSA-N
XLogP4.16
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,3-dimethyl-5-[[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]amino]indole-2-carboxylate
CID 70968014
N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967982
N-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580258
2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967932
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
4-tert-butyl-N-[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]benzamide
CID 17232441
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967902
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
1-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzimidazole-5-carboxamide
CID 131938687
N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70968050

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 70967935) is N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is Cc1c(CNCC(C)(C)O)n(C)c2ccc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)cc12.
What is the InChIKey of N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is NRQSMRDEKCUQFZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-18-23-14-20(9-12-24(23)30(4)25(18)15-28-17-27(2,3)32)29-26(31)19-7-10-21(11-8-19)34-16-22-6-5-13-33-22/h7-12,14,22,28,32H,5-6,13,15-17H2,1-4H3,(H,29,31)/t22-/m0/s1.
What are the key properties of N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 465.59 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 70967935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).