(1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H26N2 — CID 10993114

IUPAC(1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@H](c1cccc2ccccc12)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C29H26N2/c1-20(23-16-9-13-21-10-5-6-14-24(21)23)31-19-18-26-25-15-7-8-17-27(25)30-28(26)29(31)22-11-3-2-4-12-22/h2-17,20,29-30H,18-19H2,1H3/t20-,29-/m1/s1
InChIKeySDIAOZCMCHFLRB-ACSYHNTCSA-N
MW402.54 g/mol
LogP7.03
Rot. Bonds3

About (1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 10993114) has the molecular formula C29H26N2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID10993114
Molecular FormulaC29H26N2
Molecular Weight402.54 g/mol
Exact Mass402.21
IUPAC Name(1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@H](c1cccc2ccccc12)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C29H26N2/c1-20(23-16-9-13-21-10-5-6-14-24(21)23)31-19-18-26-25-15-7-8-17-27(25)30-28(26)29(31)22-11-3-2-4-12-22/h2-17,20,29-30H,18-19H2,1H3/t20-,29-/m1/s1
InChIKeySDIAOZCMCHFLRB-ACSYHNTCSA-N
XLogP7.03
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-[(1R)-1-naphthalen-1-ylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11339751
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 118880821
ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol
CID 145496027
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
CID 67696379
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536
(1R)-N-[(1R)-1-naphthalen-1-ylethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 101454798

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 10993114) is (1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@H](c1cccc2ccccc12)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1.
What is the InChIKey of (1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is SDIAOZCMCHFLRB-ACSYHNTCSA-N. The full InChI is InChI=1S/C29H26N2/c1-20(23-16-9-13-21-10-5-6-14-24(21)23)31-19-18-26-25-15-7-8-17-27(25)30-28(26)29(31)22-11-3-2-4-12-22/h2-17,20,29-30H,18-19H2,1H3/t20-,29-/m1/s1.
What are the key properties of (1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 402.54 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 10993114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).