methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C50H68N6O9 — CID 157229472

IUPACmethane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESC.COC(=O)[C@@H]1Cc2c([nH]c3cc(OC)ccc23)[C@H](CC(C)C)N1.COC(=O)[C@H](N)Cc1c[nH]c2cc(OC)ccc12.COC(=O)[C@H]1Cc2c([nH]c3cc(OC)ccc23)[C@H](CC(C)C)N1
InChIInChI=1S/2C18H24N2O3.C13H16N2O3.CH4/c2*1-10(2)7-15-17-13(9-16(19-15)18(21)23-4)12-6-5-11(22-3)8-14(12)20-17;1-17-9-3-4-10-8(7-15-12(10)6-9)5-11(14)13(16)18-2;/h2*5-6,8,10,15-16,19-20H,7,9H2,1-4H3;3-4,6-7,11,15H,5,14H2,1-2H3;1H4/t15-,16+;15-,16-;11-;/m001./s1
InChIKeyATXYNAVIAHVLRN-DGKNQQDSSA-N
MW897.13 g/mol
LogP7.76
Rot. Bonds12

About methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 157229472) has the molecular formula C50H68N6O9 and a molecular weight of 897.13 g/mol. Its IUPAC name is methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID157229472
Molecular FormulaC50H68N6O9
Molecular Weight897.13 g/mol
Exact Mass896.50
IUPAC Namemethane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESC.COC(=O)[C@@H]1Cc2c([nH]c3cc(OC)ccc23)[C@H](CC(C)C)N1.COC(=O)[C@H](N)Cc1c[nH]c2cc(OC)ccc12.COC(=O)[C@H]1Cc2c([nH]c3cc(OC)ccc23)[C@H](CC(C)C)N1
InChIInChI=1S/2C18H24N2O3.C13H16N2O3.CH4/c2*1-10(2)7-15-17-13(9-16(19-15)18(21)23-4)12-6-5-11(22-3)8-14(12)20-17;1-17-9-3-4-10-8(7-15-12(10)6-9)5-11(14)13(16)18-2;/h2*5-6,8,10,15-16,19-20H,7,9H2,1-4H3;3-4,6-7,11,15H,5,14H2,1-2H3;1H4/t15-,16+;15-,16-;11-;/m001./s1
InChIKeyATXYNAVIAHVLRN-DGKNQQDSSA-N
XLogP7.76
TPSA204.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500897.13
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 157229472) is methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is C.COC(=O)[C@@H]1Cc2c([nH]c3cc(OC)ccc23)[C@H](CC(C)C)N1.COC(=O)[C@H](N)Cc1c[nH]c2cc(OC)ccc12.COC(=O)[C@H]1Cc2c([nH]c3cc(OC)ccc23)[C@H](CC(C)C)N1.
What is the InChIKey of methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ATXYNAVIAHVLRN-DGKNQQDSSA-N. The full InChI is InChI=1S/2C18H24N2O3.C13H16N2O3.CH4/c2*1-10(2)7-15-17-13(9-16(19-15)18(21)23-4)12-6-5-11(22-3)8-14(12)20-17;1-17-9-3-4-10-8(7-15-12(10)6-9)5-11(14)13(16)18-2;/h2*5-6,8,10,15-16,19-20H,7,9H2,1-4H3;3-4,6-7,11,15H,5,14H2,1-2H3;1H4/t15-,16+;15-,16-;11-;/m001./s1.
What are the key properties of methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 897.13 g/mol, XLogP of 7.76, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (2R)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate;methyl (1S,3R)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 157229472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).