methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C27H31ClN4O3 — CID 25389742

IUPACmethyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NCCNC(C)=O)C[C@@H](c3cccc(Cl)c3)N12
InChIInChI=1S/C27H31ClN4O3/c1-16(33)29-10-11-30-19-13-23(17-6-5-7-18(28)12-17)32-24(14-19)26-21(15-25(32)27(34)35-2)20-8-3-4-9-22(20)31-26/h3-9,12,19,23-25,30-31H,10-11,13-15H2,1-2H3,(H,29,33)/t19-,23-,24-,25-/m0/s1
InChIKeyQZIDWNJPYWYCNN-KMAVCZJNSA-N
MW495.02 g/mol
LogP3.89
Rot. Bonds6

About methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 25389742) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
PubChem CID25389742
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Namemethyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NCCNC(C)=O)C[C@@H](c3cccc(Cl)c3)N12
InChIInChI=1S/C27H31ClN4O3/c1-16(33)29-10-11-30-19-13-23(17-6-5-7-18(28)12-17)32-24(14-19)26-21(15-25(32)27(34)35-2)20-8-3-4-9-22(20)31-26/h3-9,12,19,23-25,30-31H,10-11,13-15H2,1-2H3,(H,29,33)/t19-,23-,24-,25-/m0/s1
InChIKeyQZIDWNJPYWYCNN-KMAVCZJNSA-N
XLogP3.89
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate with MolForge

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Related Compounds

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(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987146
methyl (1R,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736464
methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 593930
(1R,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744949
(1R,3S)Methyl-1-(2,4-Dichlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate
CID 1204883
Mmv008138
CID 2829106
(3S)-2-(2-chloro-1-oxoethyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester
CID 6545175
(2S)-[(5-chloro-1H-indole-2-carbonyl)-amino]-3-phenyl-propionic acid methyl ester
CID 10546217
(2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 50940517
methyl (1R,3R)-2-(2-chloroacetyl)-1-(2,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940690
methyl (1S,3R)-2-(2-chloroacetyl)-1-(2,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The IUPAC name of methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 25389742) is methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.
What is the SMILES notation for methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The canonical SMILES for methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NCCNC(C)=O)C[C@@H](c3cccc(Cl)c3)N12.
What is the InChIKey of methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is QZIDWNJPYWYCNN-KMAVCZJNSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-16(33)29-10-11-30-19-13-23(17-6-5-7-18(28)12-17)32-24(14-19)26-21(15-25(32)27(34)35-2)20-8-3-4-9-22(20)31-26/h3-9,12,19,23-25,30-31H,10-11,13-15H2,1-2H3,(H,29,33)/t19-,23-,24-,25-/m0/s1.
What are the key properties of methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 495.02 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,6S,12bS)-2-(2-acetamidoethylamino)-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 25389742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).