(1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C29H32N2O2 — CID 2518561

IUPAC(1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1cc([C@H]2NC[C@@H](c3ccccc3)c3c2[nH]c2ccccc32)ccc1OCC(C)C
InChIInChI=1S/C29H32N2O2/c1-4-32-26-16-21(14-15-25(26)33-18-19(2)3)28-29-27(22-12-8-9-13-24(22)31-29)23(17-30-28)20-10-6-5-7-11-20/h5-16,19,23,28,30-31H,4,17-18H2,1-3H3/t23-,28+/m0/s1
InChIKeyOTJQJEUYFTUZQO-NEKDWFFYSA-N
MW440.59 g/mol
LogP6.43
Rot. Bonds7

About (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 2518561) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID2518561
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name(1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1cc([C@H]2NC[C@@H](c3ccccc3)c3c2[nH]c2ccccc32)ccc1OCC(C)C
InChIInChI=1S/C29H32N2O2/c1-4-32-26-16-21(14-15-25(26)33-18-19(2)3)28-29-27(22-12-8-9-13-24(22)31-29)23(17-30-28)20-10-6-5-7-11-20/h5-16,19,23,28,30-31H,4,17-18H2,1-3H3/t23-,28+/m0/s1
InChIKeyOTJQJEUYFTUZQO-NEKDWFFYSA-N
XLogP6.43
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 2518560
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3542185
3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031701
1,4-diphenyl-2,3,4,9-tetrahydro-1H-carbazole
CID 121437743
5-ethoxy-6-methoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 4620820
4-butan-2-yl-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4837174
6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5237001
2-[3,4-bis(2-methylpropoxy)phenyl]-1,3-dioxolane
CID 83950062
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3403065
4-[(1R,4S)-4-thiophen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenol
CID 39902705
(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95373311
(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-propan-2-yloxypropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95371822

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 2518561) is (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCOc1cc([C@H]2NC[C@@H](c3ccccc3)c3c2[nH]c2ccccc32)ccc1OCC(C)C.
What is the InChIKey of (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is OTJQJEUYFTUZQO-NEKDWFFYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-4-32-26-16-21(14-15-25(26)33-18-19(2)3)28-29-27(22-12-8-9-13-24(22)31-29)23(17-30-28)20-10-6-5-7-11-20/h5-16,19,23,28,30-31H,4,17-18H2,1-3H3/t23-,28+/m0/s1.
What are the key properties of (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 440.59 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 2518561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).