(1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline

C34H25BrN2 — CID 155935531

IUPAC(1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline
SMILESBrc1cccc2[nH]cc([C@H]3C(Cc4ccccc4)=C(c4ccccc4)Nc4ccc5ccccc5c43)c12
InChIInChI=1S/C34H25BrN2/c35-28-16-9-17-29-32(28)27(21-36-29)31-26(20-22-10-3-1-4-11-22)34(24-13-5-2-6-14-24)37-30-19-18-23-12-7-8-15-25(23)33(30)31/h1-19,21,31,36-37H,20H2/t31-/m1/s1
InChIKeyQSTIKMJOUSMCOX-WJOKGBTCSA-N
MW541.49 g/mol
LogP9.30
Rot. Bonds4

About (1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline

(1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline (PubChem CID 155935531) has the molecular formula C34H25BrN2 and a molecular weight of 541.49 g/mol. Its IUPAC name is (1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline.

Molecular Properties

Compound Name(1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline
PubChem CID155935531
Molecular FormulaC34H25BrN2
Molecular Weight541.49 g/mol
Exact Mass540.12
IUPAC Name(1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline
SMILESBrc1cccc2[nH]cc([C@H]3C(Cc4ccccc4)=C(c4ccccc4)Nc4ccc5ccccc5c43)c12
InChIInChI=1S/C34H25BrN2/c35-28-16-9-17-29-32(28)27(21-36-29)31-26(20-22-10-3-1-4-11-22)34(24-13-5-2-6-14-24)37-30-19-18-23-12-7-8-15-25(23)33(30)31/h1-19,21,31,36-37H,20H2/t31-/m1/s1
InChIKeyQSTIKMJOUSMCOX-WJOKGBTCSA-N
XLogP9.30
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-Bromoellipticine
CID 97080
Benzyl-propyl-(6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-amine
CID 10064500
Cyclopropylmethyl-propyl-(6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-amine
CID 10265814
Propyl-(6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-amine
CID 10376496
Allyl-propyl-(6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-amine
CID 10378357
N,N-Dipropyl-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine
CID 13096730
Lysergine
CID 12312582
Phenethyl-propyl-(6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl)-amine
CID 10449461
3H-Benz[e]indole-1-propanamine, 2-(4-bromophenyl)-N-(3-phenylcyclopentyl)-
CID 489668
6-Bromo-4-(di-n-propylamino)-1,3,4,5-tetrahydrobenz[cd]indole
CID 13580034
(1R)-N-(1H-indol-4-ylmethyl)-N-methyl-1-naphthalen-1-ylethanamine
CID 168271594
4-Bromo-3-methyl-1H-indole
CID 52987704

Frequently Asked Questions

What is the IUPAC name of (1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline?
The IUPAC name of (1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline (CID 155935531) is (1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline.
What is the SMILES notation for (1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline?
The canonical SMILES for (1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline is Brc1cccc2[nH]cc([C@H]3C(Cc4ccccc4)=C(c4ccccc4)Nc4ccc5ccccc5c43)c12.
What is the InChIKey of (1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline?
The InChIKey is QSTIKMJOUSMCOX-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H25BrN2/c35-28-16-9-17-29-32(28)27(21-36-29)31-26(20-22-10-3-1-4-11-22)34(24-13-5-2-6-14-24)37-30-19-18-23-12-7-8-15-25(23)33(30)31/h1-19,21,31,36-37H,20H2/t31-/m1/s1.
What are the key properties of (1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline?
(1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline has a molecular weight of 541.49 g/mol, XLogP of 9.30, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline is sourced from PubChem (CID 155935531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).