methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate

C21H24N2O3 — CID 98207621

IUPACmethyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@H]3C[C@@H](CC(NC(=O)c4cc5ccccc5[nH]4)(C3)C1)C2
InChIInChI=1S/C21H24N2O3/c1-26-19(25)20-8-13-6-14(9-20)11-21(10-13,12-20)23-18(24)17-7-15-4-2-3-5-16(15)22-17/h2-5,7,13-14,22H,6,8-12H2,1H3,(H,23,24)/t13-,14-,20?,21?/m1/s1
InChIKeySZWBDTYTDYNWPA-RKOMNEFPSA-N
MW352.43 g/mol
LogP3.41
Rot. Bonds3

About methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate

methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate (PubChem CID 98207621) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate
PubChem CID98207621
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@H]3C[C@@H](CC(NC(=O)c4cc5ccccc5[nH]4)(C3)C1)C2
InChIInChI=1S/C21H24N2O3/c1-26-19(25)20-8-13-6-14(9-20)11-21(10-13,12-20)23-18(24)17-7-15-4-2-3-5-16(15)22-17/h2-5,7,13-14,22H,6,8-12H2,1H3,(H,23,24)/t13-,14-,20?,21?/m1/s1
InChIKeySZWBDTYTDYNWPA-RKOMNEFPSA-N
XLogP3.41
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (5S,7S)-3-(3H-benzimidazole-5-carbonylamino)adamantane-1-carboxylate
CID 98207637
methyl 2-(1H-indole-2-carbonylamino)-1,3-dihydroindene-2-carboxylate
CID 24967591
methyl (5R,7R)-3-[(2-indol-1-ylacetyl)amino]adamantane-1-carboxylate
CID 98207612
N-(4-methylpiperidin-4-yl)-1H-indole-2-carboxamide
CID 114696538
N-[(1-methoxycyclobutyl)methyl]-1H-indole-2-carboxamide
CID 103993280
(2,2,6,6-tetramethylpiperidin-4-yl) 1H-indole-2-carboxylate
CID 54385727
3-[(2-bromobenzoyl)amino]adamantane-1-carboxylic acid
CID 18873880
N-(8-azabicyclo[3.2.1]octan-3-yl)-1H-indole-2-carboxamide
CID 61237731
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-1H-indole-2-carboxamide
CID 127035500
N-(3-ethoxycyclobutyl)-1H-indole-2-carboxamide
CID 102612122
N-[3-(naphthalene-1-carbonylamino)-1-adamantyl]naphthalene-1-carboxamide
CID 170205515
3-(1H-indole-2-carbonylamino)oxolane-3-carboxylic acid
CID 64890184

Frequently Asked Questions

What is the IUPAC name of methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate?
The IUPAC name of methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate (CID 98207621) is methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate.
What is the SMILES notation for methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate?
The canonical SMILES for methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate is COC(=O)C12C[C@H]3C[C@@H](CC(NC(=O)c4cc5ccccc5[nH]4)(C3)C1)C2.
What is the InChIKey of methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate?
The InChIKey is SZWBDTYTDYNWPA-RKOMNEFPSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-19(25)20-8-13-6-14(9-20)11-21(10-13,12-20)23-18(24)17-7-15-4-2-3-5-16(15)22-17/h2-5,7,13-14,22H,6,8-12H2,1H3,(H,23,24)/t13-,14-,20?,21?/m1/s1.
What are the key properties of methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate?
methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,7R)-3-(1H-indole-2-carbonylamino)adamantane-1-carboxylate is sourced from PubChem (CID 98207621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).