benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C46H42N4O4 — CID 158149518

IUPACbenzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESO=C(OCc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)CCO2.c1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)CCO2)NCC3
InChIInChI=1S/C27H24N2O3.C19H18N2O/c30-27(32-17-18-6-2-1-3-7-18)29-14-12-22-21-8-4-5-9-23(21)28-25(22)26(29)20-10-11-24-19(16-20)13-15-31-24;1-2-4-16-14(3-1)15-7-9-20-18(19(15)21-16)13-5-6-17-12(11-13)8-10-22-17/h1-11,16,26,28H,12-15,17H2;1-6,11,18,20-21H,7-10H2/t26-;18-/m11/s1
InChIKeyFUXSSMLQOGGGKX-UNROZKMPSA-N
MW714.87 g/mol
LogP8.73
Rot. Bonds4

About benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 158149518) has the molecular formula C46H42N4O4 and a molecular weight of 714.87 g/mol. Its IUPAC name is benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Namebenzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID158149518
Molecular FormulaC46H42N4O4
Molecular Weight714.87 g/mol
Exact Mass714.32
IUPAC Namebenzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESO=C(OCc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)CCO2.c1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)CCO2)NCC3
InChIInChI=1S/C27H24N2O3.C19H18N2O/c30-27(32-17-18-6-2-1-3-7-18)29-14-12-22-21-8-4-5-9-23(21)28-25(22)26(29)20-10-11-24-19(16-20)13-15-31-24;1-2-4-16-14(3-1)15-7-9-20-18(19(15)21-16)13-5-6-17-12(11-13)8-10-22-17/h1-11,16,26,28H,12-15,17H2;1-6,11,18,20-21H,7-10H2/t26-;18-/m11/s1
InChIKeyFUXSSMLQOGGGKX-UNROZKMPSA-N
XLogP8.73
TPSA91.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 2900550
4-O-[2-(3,5-dimethylphenyl)-3-[2-[4-(4-hydroxyphenyl)butylamino]ethyl]-1H-indol-5-yl] 1-O-ethyl piperazine-1,4-dicarboxylate
CID 44365644
[2-(ethylcarbamoyloxymethyl)-1-(4-methoxyphenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
CID 71575317
[1-(4-methoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate
CID 71575635
3-[2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol
CID 16191944
Benzyl 6-ethyl-1-(3-phenylmethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 53306459
Benzyl 1-[3,4-bis(phenylmethoxy)phenyl]-6-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 53306602
Ethyl 1-(4-methoxyphenyl)-8-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49821586
Ethyl 1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888365
1-(3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 2900551
N,N'-bis[[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine
CID 132837665
N,N'-bis[[9-hexyl-1-(4-methoxyphenyl)pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine
CID 145966136

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 158149518) is benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is O=C(OCc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)CCO2.c1ccc2c3c([nH]c2c1)[C@@H](c1ccc2c(c1)CCO2)NCC3.
What is the InChIKey of benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is FUXSSMLQOGGGKX-UNROZKMPSA-N. The full InChI is InChI=1S/C27H24N2O3.C19H18N2O/c30-27(32-17-18-6-2-1-3-7-18)29-14-12-22-21-8-4-5-9-23(21)28-25(22)26(29)20-10-11-24-19(16-20)13-15-31-24;1-2-4-16-14(3-1)15-7-9-20-18(19(15)21-16)13-5-6-17-12(11-13)8-10-22-17/h1-11,16,26,28H,12-15,17H2;1-6,11,18,20-21H,7-10H2/t26-;18-/m11/s1.
What are the key properties of benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 714.87 g/mol, XLogP of 8.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158149518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).