ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate

C26H22ClN3O5 — CID 41193985

IUPACethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C26H22ClN3O5/c1-3-34-24(32)21-22(28)35-19-12-14(2)29-23(31)20(19)26(21)16-9-5-7-11-18(16)30(25(26)33)13-15-8-4-6-10-17(15)27/h4-12H,3,13,28H2,1-2H3,(H,29,31)/t26-/m1/s1
InChIKeyQEDBGIASPDJCJD-AREMUKBSSA-N
MW491.93 g/mol
LogP3.30
Rot. Bonds4

About ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate

ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate (PubChem CID 41193985) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
PubChem CID41193985
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC Nameethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12
InChIInChI=1S/C26H22ClN3O5/c1-3-34-24(32)21-22(28)35-19-12-14(2)29-23(31)20(19)26(21)16-9-5-7-11-18(16)30(25(26)33)13-15-8-4-6-10-17(15)27/h4-12H,3,13,28H2,1-2H3,(H,29,31)/t26-/m1/s1
InChIKeyQEDBGIASPDJCJD-AREMUKBSSA-N
XLogP3.30
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886445
ethyl 2-amino-1'-(2-ethoxy-2-oxoethyl)-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886426
ethyl 2-amino-1'-(cyclopropylmethyl)-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886428
methyl 2-amino-1'-[(3-fluorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886312
methyl (4S)-2-amino-7-methyl-2',5-dioxo-1'-prop-2-enylspiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 7185202
ethyl 2'-amino-7'-methyl-2,5'-dioxospiro[1H-indole-3,4'-6H-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 6324438
methyl (4S)-6-amino-1'-[(2-chlorophenyl)methyl]-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 1395745
methyl 6-amino-1'-[(2-chlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
CID 3886080
2-amino-7-methyl-1'-[(4-methylphenyl)methyl]-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886476
methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1394756
ethyl 2'-amino-1-(cyclopropylmethyl)-6'-ethyl-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carboxylate
CID 18886458
(3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 41194033

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate (CID 41193985) is ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate is CCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12.
What is the InChIKey of ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate?
The InChIKey is QEDBGIASPDJCJD-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-3-34-24(32)21-22(28)35-19-12-14(2)29-23(31)20(19)26(21)16-9-5-7-11-18(16)30(25(26)33)13-15-8-4-6-10-17(15)27/h4-12H,3,13,28H2,1-2H3,(H,29,31)/t26-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate?
ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate has a molecular weight of 491.93 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-1'-[(2-chlorophenyl)methyl]-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate is sourced from PubChem (CID 41193985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).