N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C27H35N3O3 — CID 70967982

IUPACN-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCn1c(CNCC(C)(C)C)cc2cc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)ccc21
InChIInChI=1S/C27H35N3O3/c1-27(2,3)18-28-16-22-15-20-14-21(9-12-25(20)30(22)4)29-26(31)19-7-10-23(11-8-19)33-17-24-6-5-13-32-24/h7-12,14-15,24,28H,5-6,13,16-18H2,1-4H3,(H,29,31)/t24-/m0/s1
InChIKeyYXDJFQXBBDYKKR-DEOSSOPVSA-N
MW449.60 g/mol
LogP5.12
Rot. Bonds8

About N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 70967982) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
PubChem CID70967982
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCn1c(CNCC(C)(C)C)cc2cc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)ccc21
InChIInChI=1S/C27H35N3O3/c1-27(2,3)18-28-16-22-15-20-14-21(9-12-25(20)30(22)4)29-26(31)19-7-10-23(11-8-19)33-17-24-6-5-13-32-24/h7-12,14-15,24,28H,5-6,13,16-18H2,1-4H3,(H,29,31)/t24-/m0/s1
InChIKeyYXDJFQXBBDYKKR-DEOSSOPVSA-N
XLogP5.12
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide with MolForge

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Related Compounds

2-fluoro-N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967932
N-[2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-dimethylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 70967935
N-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580258
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
methyl 1,3-dimethyl-5-[[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]amino]indole-2-carboxylate
CID 70968014
1-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzimidazole-5-carboxamide
CID 131938687
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
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
N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083319
4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzamide
CID 4786441

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 70967982) is N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is Cn1c(CNCC(C)(C)C)cc2cc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)ccc21.
What is the InChIKey of N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is YXDJFQXBBDYKKR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-27(2,3)18-28-16-22-15-20-14-21(9-12-25(20)30(22)4)29-26(31)19-7-10-23(11-8-19)33-17-24-6-5-13-32-24/h7-12,14-15,24,28H,5-6,13,16-18H2,1-4H3,(H,29,31)/t24-/m0/s1.
What are the key properties of N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 449.60 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dimethylpropylamino)methyl]-1-methylindol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 70967982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).