N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C28H37N3O3 — CID 70968050

IUPACN-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(CNCC(C)(C)C)[nH]c2c(C)c(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)ccc12
InChIInChI=1S/C28H37N3O3/c1-18-23-12-13-24(19(2)26(23)30-25(18)15-29-17-28(3,4)5)31-27(32)20-8-10-21(11-9-20)34-16-22-7-6-14-33-22/h8-13,22,29-30H,6-7,14-17H2,1-5H3,(H,31,32)/t22-/m0/s1
InChIKeyDJFFCWYWQHNTRT-QFIPXVFZSA-N
MW463.62 g/mol
LogP5.73
Rot. Bonds8

About N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 70968050) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
PubChem CID70968050
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(CNCC(C)(C)C)[nH]c2c(C)c(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)ccc12
InChIInChI=1S/C28H37N3O3/c1-18-23-12-13-24(19(2)26(23)30-25(18)15-29-17-28(3,4)5)31-27(32)20-8-10-21(11-9-20)34-16-22-7-6-14-33-22/h8-13,22,29-30H,6-7,14-17H2,1-5H3,(H,31,32)/t22-/m0/s1
InChIKeyDJFFCWYWQHNTRT-QFIPXVFZSA-N
XLogP5.73
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083319
N-[3-methyl-2-[(oxan-4-ylmethylamino)methyl]-1H-indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967902
N-[3-[[(2-methoxy-2-methylpropyl)amino]methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083323
N-(2-ethylphenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 7750856
N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967982
N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967935
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
N-(5-fluoro-2-methylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 4877901
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083298
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083272
N-naphthalen-1-yl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580238
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 70968050) is N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is Cc1c(CNCC(C)(C)C)[nH]c2c(C)c(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)ccc12.
What is the InChIKey of N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is DJFFCWYWQHNTRT-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-18-23-12-13-24(19(2)26(23)30-25(18)15-29-17-28(3,4)5)31-27(32)20-8-10-21(11-9-20)34-16-22-7-6-14-33-22/h8-13,22,29-30H,6-7,14-17H2,1-5H3,(H,31,32)/t22-/m0/s1.
What are the key properties of N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 463.62 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dimethylpropylamino)methyl]-3,7-dimethyl-1H-indol-6-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 70968050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).