(4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C22H25BrN2 — CID 22809242

IUPAC(4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESC=C(Br)CN1CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2c1ccc(C)cc1
InChIInChI=1S/C22H25BrN2/c1-15-4-7-18(8-5-15)25-21-9-6-16(2)12-19(21)20-14-24(13-17(3)23)11-10-22(20)25/h4-9,12,20,22H,3,10-11,13-14H2,1-2H3/t20-,22+/m0/s1
InChIKeyUIHGZEJMWDVWAR-RBBKRZOGSA-N
MW397.36 g/mol
LogP5.52
Rot. Bonds3

About (4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 22809242) has the molecular formula C22H25BrN2 and a molecular weight of 397.36 g/mol. Its IUPAC name is (4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID22809242
Molecular FormulaC22H25BrN2
Molecular Weight397.36 g/mol
Exact Mass396.12
IUPAC Name(4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESC=C(Br)CN1CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2c1ccc(C)cc1
InChIInChI=1S/C22H25BrN2/c1-15-4-7-18(8-5-15)25-21-9-6-16(2)12-19(21)20-14-24(13-17(3)23)11-10-22(20)25/h4-9,12,20,22H,3,10-11,13-14H2,1-2H3/t20-,22+/m0/s1
InChIKeyUIHGZEJMWDVWAR-RBBKRZOGSA-N
XLogP5.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 22809242) is (4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is C=C(Br)CN1CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2c1ccc(C)cc1.
What is the InChIKey of (4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is UIHGZEJMWDVWAR-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H25BrN2/c1-15-4-7-18(8-5-15)25-21-9-6-16(2)12-19(21)20-14-24(13-17(3)23)11-10-22(20)25/h4-9,12,20,22H,3,10-11,13-14H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of (4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 397.36 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-2-(2-bromoprop-2-enyl)-8-methyl-5-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 22809242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).