methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate

C26H27ClN2O2 — CID 10094489

IUPACmethyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCCCn1c(C)c(C(=O)OC)c(-c2c(-c3ccccc3)[nH]c3ccc(Cl)cc23)c1C
InChIInChI=1S/C26H27ClN2O2/c1-5-6-14-29-16(2)22(23(17(29)3)26(30)31-4)24-20-15-19(27)12-13-21(20)28-25(24)18-10-8-7-9-11-18/h7-13,15,28H,5-6,14H2,1-4H3
InChIKeyITNZTCFXQASQGT-UHFFFAOYSA-N
MW434.97 g/mol
LogP7.16
Rot. Bonds6

About methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate

methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 10094489) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID10094489
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Namemethyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCCCn1c(C)c(C(=O)OC)c(-c2c(-c3ccccc3)[nH]c3ccc(Cl)cc23)c1C
InChIInChI=1S/C26H27ClN2O2/c1-5-6-14-29-16(2)22(23(17(29)3)26(30)31-4)24-20-15-19(27)12-13-21(20)28-25(24)18-10-8-7-9-11-18/h7-13,15,28H,5-6,14H2,1-4H3
InChIKeyITNZTCFXQASQGT-UHFFFAOYSA-N
XLogP7.16
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate
CID 102366287
methyl 6-chloro-2-ethyl-4-phenylquinoline-3-carboxylate
CID 139242418
ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate
CID 59654994
ethyl 2,5-dimethyl-4-(2-phenyl-1H-indol-3-yl)furan-3-carboxylate
CID 10406161
methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385224
methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate
CID 174457768
methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate
CID 69155737
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
methyl 5-chloro-3-phenylmethoxy-1H-indole-2-carboxylate
CID 142664195
2-(4-chloro-2-methylphenoxy)-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 2568914
N-[(E)-(4-butoxyphenyl)methylideneamino]-5-chloro-3-phenyl-1H-indole-2-carboxamide
CID 6878086
ethyl 6-chloro-4-oxo-3-phenyl-1,9-dihydropyrrolo[2,3-b]quinoline-2-carboxylate
CID 164681090

Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate (CID 10094489) is methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate is CCCCn1c(C)c(C(=O)OC)c(-c2c(-c3ccccc3)[nH]c3ccc(Cl)cc23)c1C.
What is the InChIKey of methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is ITNZTCFXQASQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-5-6-14-29-16(2)22(23(17(29)3)26(30)31-4)24-20-15-19(27)12-13-21(20)28-25(24)18-10-8-7-9-11-18/h7-13,15,28H,5-6,14H2,1-4H3.
What are the key properties of methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate?
methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 434.97 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 10094489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).