methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate

C29H29N3O4 — CID 10299655

IUPACmethyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate
SMILESCOC(=O)CN1[C@@H](c2ccc(OC)cc2)c2[nH]c3ccccc3c2C[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C29H29N3O4/c1-35-21-14-12-20(13-15-21)28-27-23(22-10-6-7-11-24(22)31-27)16-25(32(28)18-26(33)36-2)29(34)30-17-19-8-4-3-5-9-19/h3-15,25,28,31H,16-18H2,1-2H3,(H,30,34)/t25-,28-/m0/s1
InChIKeyKOSIQNCCPWCXAI-LSYYVWMOSA-N
MW483.57 g/mol
LogP3.98
Rot. Bonds7

About methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate

methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate (PubChem CID 10299655) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate
PubChem CID10299655
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Namemethyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate
SMILESCOC(=O)CN1[C@@H](c2ccc(OC)cc2)c2[nH]c3ccccc3c2C[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C29H29N3O4/c1-35-21-14-12-20(13-15-21)28-27-23(22-10-6-7-11-24(22)31-27)16-25(32(28)18-26(33)36-2)29(34)30-17-19-8-4-3-5-9-19/h3-15,25,28,31H,16-18H2,1-2H3,(H,30,34)/t25-,28-/m0/s1
InChIKeyKOSIQNCCPWCXAI-LSYYVWMOSA-N
XLogP3.98
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 172676721
(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568141
4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 95374341
methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025
N-[(3-methoxyphenyl)methyl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 4965050
methyl (1S,3S)-2-[4,6-bis(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 46703453
methyl (1R,3S)-2-[4,6-bis(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 46703599
(10S,15R)-10-(4-methoxyphenyl)-13-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 1259399
(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7094983
4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
CID 4966438
2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]acetic acid
CID 4966365
methyl (1S,3S)-2-[4,6-bis(butylamino)-1,3,5-triazin-2-yl]-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 46703600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate?
The IUPAC name of methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate (CID 10299655) is methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate is COC(=O)CN1[C@@H](c2ccc(OC)cc2)c2[nH]c3ccccc3c2C[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate?
The InChIKey is KOSIQNCCPWCXAI-LSYYVWMOSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-35-21-14-12-20(13-15-21)28-27-23(22-10-6-7-11-24(22)31-27)16-25(32(28)18-26(33)36-2)29(34)30-17-19-8-4-3-5-9-19/h3-15,25,28,31H,16-18H2,1-2H3,(H,30,34)/t25-,28-/m0/s1.
What are the key properties of methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate?
methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate has a molecular weight of 483.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate is sourced from PubChem (CID 10299655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).