[5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone

C27H20BrN3O2 — CID 70698470

IUPAC[5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone
SMILESCc1[nH]c2ccccc2c1C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1cccc(Br)c1
InChIInChI=1S/C27H20BrN3O2/c1-15-21(19-12-5-6-13-20(19)30-15)26(33)23-22(17-10-7-11-18(28)14-17)24(31-27(23)29)25(32)16-8-3-2-4-9-16/h2-14,30-31H,29H2,1H3
InChIKeyVRNCJOHEKVOWQG-UHFFFAOYSA-N
MW498.38 g/mol
LogP6.28
Rot. Bonds5

About [5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone

[5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone (PubChem CID 70698470) has the molecular formula C27H20BrN3O2 and a molecular weight of 498.38 g/mol. Its IUPAC name is [5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone
PubChem CID70698470
Molecular FormulaC27H20BrN3O2
Molecular Weight498.38 g/mol
Exact Mass497.07
IUPAC Name[5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone
SMILESCc1[nH]c2ccccc2c1C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1cccc(Br)c1
InChIInChI=1S/C27H20BrN3O2/c1-15-21(19-12-5-6-13-20(19)30-15)26(33)23-22(17-10-7-11-18(28)14-17)24(31-27(23)29)25(32)16-8-3-2-4-9-16/h2-14,30-31H,29H2,1H3
InChIKeyVRNCJOHEKVOWQG-UHFFFAOYSA-N
XLogP6.28
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone
CID 53301720
1-[2-amino-5-benzoyl-4-(4-bromophenyl)-1H-pyrrol-3-yl]-2,2-dimethylpropan-1-one
CID 53299919
(2,4-dibromophenyl)-(2-methyl-1H-indol-3-yl)methanone
CID 107949694
(5-bromothiophen-3-yl)-(2-methyl-1H-indol-3-yl)methanone
CID 114021021
(2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 41218687
2-benzoyl-3-phenyl-1H-quinolin-4-one
CID 132534400
4-(2-methyl-1H-indole-3-carbonyl)benzonitrile
CID 10422724
[5-amino-4-(1H-indole-3-carbonyl)-3-pyridin-2-yl-1H-pyrrol-2-yl]-phenylmethanone
CID 56588213
3-benzoyl-1H-indole-2-carboxylic acid
CID 22917099
2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
CID 3506906
(5-bromofuran-2-yl)-(2-methyl-1H-indol-3-yl)methanone
CID 43463185
[4-amino-5-(3,5-dibromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone
CID 73294487

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone?
The IUPAC name of [5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone (CID 70698470) is [5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone.
What is the SMILES notation for [5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone?
The canonical SMILES for [5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone is Cc1[nH]c2ccccc2c1C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1cccc(Br)c1.
What is the InChIKey of [5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone?
The InChIKey is VRNCJOHEKVOWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O2/c1-15-21(19-12-5-6-13-20(19)30-15)26(33)23-22(17-10-7-11-18(28)14-17)24(31-27(23)29)25(32)16-8-3-2-4-9-16/h2-14,30-31H,29H2,1H3.
What are the key properties of [5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone?
[5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone has a molecular weight of 498.38 g/mol, XLogP of 6.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(3-bromophenyl)-4-(2-methyl-1H-indole-3-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone is sourced from PubChem (CID 70698470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).