3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole

C33H22ClFN4 — CID 141368888

IUPAC3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole
SMILESCn1c(-c2c[nH]c3ccc(F)cc23)c(-c2c[nH]c3ccc(Cl)cc23)c2c(-c3cccc4[nH]ccc34)cccc21
InChIInChI=1S/C33H22ClFN4/c1-39-30-7-3-5-22(20-4-2-6-27-21(20)12-13-36-27)31(30)32(25-16-37-28-10-8-18(34)14-23(25)28)33(39)26-17-38-29-11-9-19(35)15-24(26)29/h2-17,36-38H,1H3
InChIKeyVQPDQZYZALBBAY-UHFFFAOYSA-N
MW529.02 g/mol
LogP9.42
Rot. Bonds3

About 3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole

3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole (PubChem CID 141368888) has the molecular formula C33H22ClFN4 and a molecular weight of 529.02 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole
PubChem CID141368888
Molecular FormulaC33H22ClFN4
Molecular Weight529.02 g/mol
Exact Mass528.15
IUPAC Name3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole
SMILESCn1c(-c2c[nH]c3ccc(F)cc23)c(-c2c[nH]c3ccc(Cl)cc23)c2c(-c3cccc4[nH]ccc34)cccc21
InChIInChI=1S/C33H22ClFN4/c1-39-30-7-3-5-22(20-4-2-6-27-21(20)12-13-36-27)31(30)32(25-16-37-28-10-8-18(34)14-23(25)28)33(39)26-17-38-29-11-9-19(35)15-24(26)29/h2-17,36-38H,1H3
InChIKeyVQPDQZYZALBBAY-UHFFFAOYSA-N
XLogP9.42
TPSA52.30 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

3-[[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-N,N-dimethylaniline
CID 9885485
1H-Indole, 3,3'-methylenebis[5-chloro-
CID 9901435
5-Chloro-3-[cis-4-[4-(1H-indol-4-yl)-1-piperazinyl]-cyclohexyl]-1H-indole
CID 10113692
5-Chloro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-1H-indole
CID 10340978
3-(1-benzyl-1,2,3,6-tetrahydropyridin-4-yl)-5-chloro-1H-indole
CID 44413379
2-[(7-chloro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
CID 118886858
Indimicin B
CID 86342739
5-chloro-3-[6-(5-chloro-1H-indol-3-yl)-2-pyridyl]-1H-indole
CID 134817075
5-chloro-3-(1H-indol-2-ylmethyl)-1H-indole
CID 118709594
Indimicin A
CID 86342557
Indimicin C
CID 86342740
Indimicin D
CID 86342741

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole?
The IUPAC name of 3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole (CID 141368888) is 3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole.
What is the SMILES notation for 3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole?
The canonical SMILES for 3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole is Cn1c(-c2c[nH]c3ccc(F)cc23)c(-c2c[nH]c3ccc(Cl)cc23)c2c(-c3cccc4[nH]ccc34)cccc21.
What is the InChIKey of 3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole?
The InChIKey is VQPDQZYZALBBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClFN4/c1-39-30-7-3-5-22(20-4-2-6-27-21(20)12-13-36-27)31(30)32(25-16-37-28-10-8-18(34)14-23(25)28)33(39)26-17-38-29-11-9-19(35)15-24(26)29/h2-17,36-38H,1H3.
What are the key properties of 3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole?
3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole has a molecular weight of 529.02 g/mol, XLogP of 9.42, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole is sourced from PubChem (CID 141368888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).