ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate

C23H29N3O4 — CID 177288686

IUPACethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc([C@@H]3CCOC4(CC4)C3)ccc2n1[C@]1(C(N)=NO)C[C@@H]1C
InChIInChI=1S/C23H29N3O4/c1-3-29-20(27)19-11-17-10-15(16-6-9-30-22(13-16)7-8-22)4-5-18(17)26(19)23(12-14(23)2)21(24)25-28/h4-5,10-11,14,16,28H,3,6-9,12-13H2,1-2H3,(H2,24,25)/t14-,16+,23+/m0/s1
InChIKeyHGLHSADGHHPZEW-URSPUVDMSA-N
MW411.50 g/mol
LogP3.73
Rot. Bonds5

About ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate

ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate (PubChem CID 177288686) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
PubChem CID177288686
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc([C@@H]3CCOC4(CC4)C3)ccc2n1[C@]1(C(N)=NO)C[C@@H]1C
InChIInChI=1S/C23H29N3O4/c1-3-29-20(27)19-11-17-10-15(16-6-9-30-22(13-16)7-8-22)4-5-18(17)26(19)23(12-14(23)2)21(24)25-28/h4-5,10-11,14,16,28H,3,6-9,12-13H2,1-2H3,(H2,24,25)/t14-,16+,23+/m0/s1
InChIKeyHGLHSADGHHPZEW-URSPUVDMSA-N
XLogP3.73
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Indocate
CID 65776
Amindocate
CID 178144
(3-Carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate
CID 446979
Ethyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 10860637
(3-Carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 11761967
ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 155564585
Ethyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate
CID 9885116
Methyl 1-[(3-carbamimidoylphenyl)methyl]-3-methylindole-2-carboxylate
CID 11823405
2-(Dimethylamino)ethyl 1-[2-(dimethylamino)ethyl]-2,3-dimethylindole-5-carboxylate;hydrochloride
CID 24856220
Carbazole-3-carboxylic acid, 5,6,7,8-tetrahydro-9-methyl-8-oxo-, 2-(diethylamino)ethyl ester,monohydrochloride
CID 29174
2-Indolecarboxylic acid, 5-acetyl-3-((2-dimethylamino)ethyl)-, ethyl ester, hydrochloride
CID 52901
(S)-5-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-1H-indole-2-carboxylic acid
CID 134385143

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate?
The IUPAC name of ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate (CID 177288686) is ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate is CCOC(=O)c1cc2cc([C@@H]3CCOC4(CC4)C3)ccc2n1[C@]1(C(N)=NO)C[C@@H]1C.
What is the InChIKey of ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate?
The InChIKey is HGLHSADGHHPZEW-URSPUVDMSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-29-20(27)19-11-17-10-15(16-6-9-30-22(13-16)7-8-22)4-5-18(17)26(19)23(12-14(23)2)21(24)25-28/h4-5,10-11,14,16,28H,3,6-9,12-13H2,1-2H3,(H2,24,25)/t14-,16+,23+/m0/s1.
What are the key properties of ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate?
ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate is sourced from PubChem (CID 177288686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).