methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate

C17H21N3O3 — CID 96580468

IUPACmethyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate
SMILESCOC(=O)N1CCCC[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1
InChIInChI=1S/C17H21N3O3/c1-23-17(22)20-9-5-4-7-13(11-20)18-16(21)15-10-12-6-2-3-8-14(12)19-15/h2-3,6,8,10,13,19H,4-5,7,9,11H2,1H3,(H,18,21)/t13-/m1/s1
InChIKeyBVKNUPNSVXIRMO-CYBMUJFWSA-N
MW315.37 g/mol
LogP2.52
Rot. Bonds2

About methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate

methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate (PubChem CID 96580468) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate
PubChem CID96580468
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate
SMILESCOC(=O)N1CCCC[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1
InChIInChI=1S/C17H21N3O3/c1-23-17(22)20-9-5-4-7-13(11-20)18-16(21)15-10-12-6-2-3-8-14(12)19-15/h2-3,6,8,10,13,19H,4-5,7,9,11H2,1H3,(H,18,21)/t13-/m1/s1
InChIKeyBVKNUPNSVXIRMO-CYBMUJFWSA-N
XLogP2.52
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-methylpiperidin-3-yl)-1H-indole-2-carboxamide
CID 61212193
N-(1-methylpyrrolidin-3-yl)-1H-indole-2-carboxamide
CID 61344606
N-(1-propan-2-ylpiperidin-4-yl)-1H-indole-2-carboxamide
CID 51219847
N-(3-methylcyclopentyl)-1H-indole-2-carboxamide
CID 114550625
N-(1-methyl-5-oxopyrrolidin-3-yl)-1H-indole-2-carboxamide
CID 110474030
N-(4-aminocyclohexyl)-1H-indole-2-carboxamide
CID 62318715
N-(3,4-dimethylcyclohexyl)-1H-indole-2-carboxamide
CID 64742784
N-(8-azabicyclo[3.2.1]octan-3-yl)-1H-indole-2-carboxamide
CID 61237731
(2S)-N-cyclohexyl-2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 92503661
N-[(3S,4R)-2-oxo-1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide
CID 67793524
N-(3-ethoxycyclobutyl)-1H-indole-2-carboxamide
CID 102612122
methyl (2S)-1-(1H-indole-2-carbonyl)piperidine-2-carboxylate
CID 93317948

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate?
The IUPAC name of methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate (CID 96580468) is methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate?
The canonical SMILES for methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate is COC(=O)N1CCCC[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1.
What is the InChIKey of methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate?
The InChIKey is BVKNUPNSVXIRMO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-23-17(22)20-9-5-4-7-13(11-20)18-16(21)15-10-12-6-2-3-8-14(12)19-15/h2-3,6,8,10,13,19H,4-5,7,9,11H2,1H3,(H,18,21)/t13-/m1/s1.
What are the key properties of methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate?
methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(1H-indole-2-carbonylamino)azepane-1-carboxylate is sourced from PubChem (CID 96580468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).