(4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C20H25N3 — CID 139738847

IUPAC(4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(CCN2c3ccccc3[C@H]3CN(C)CC[C@H]32)cn1
InChIInChI=1S/C20H25N3/c1-15-7-8-16(13-21-15)9-12-23-19-6-4-3-5-17(19)18-14-22(2)11-10-20(18)23/h3-8,13,18,20H,9-12,14H2,1-2H3/t18-,20-/m1/s1
InChIKeyQXKXVNOXXBCKJJ-UYAOXDASSA-N
MW307.44 g/mol
LogP3.24
Rot. Bonds3

About (4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 139738847) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is (4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID139738847
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC Name(4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc(CCN2c3ccccc3[C@H]3CN(C)CC[C@H]32)cn1
InChIInChI=1S/C20H25N3/c1-15-7-8-16(13-21-15)9-12-23-19-6-4-3-5-17(19)18-14-22(2)11-10-20(18)23/h3-8,13,18,20H,9-12,14H2,1-2H3/t18-,20-/m1/s1
InChIKeyQXKXVNOXXBCKJJ-UYAOXDASSA-N
XLogP3.24
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 139738847) is (4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Cc1ccc(CCN2c3ccccc3[C@H]3CN(C)CC[C@H]32)cn1.
What is the InChIKey of (4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is QXKXVNOXXBCKJJ-UYAOXDASSA-N. The full InChI is InChI=1S/C20H25N3/c1-15-7-8-16(13-21-15)9-12-23-19-6-4-3-5-17(19)18-14-22(2)11-10-20(18)23/h3-8,13,18,20H,9-12,14H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of (4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 307.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 139738847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).