methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate

C25H23Cl2N3O4 — CID 143083452

IUPACmethanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate
SMILESC=C(Cc1c(C=O)[nH]c(C(=O)OC)c1-c1c[nH]c2ccc(Cl)cc12)c1cc(Cl)ccc1N.CO
InChIInChI=1S/C24H19Cl2N3O3.CH4O/c1-12(15-8-13(25)3-5-19(15)27)7-17-21(11-30)29-23(24(31)32-2)22(17)18-10-28-20-6-4-14(26)9-16(18)20;1-2/h3-6,8-11,28-29H,1,7,27H2,2H3;2H,1H3
InChIKeyJZXDOOUTSQTAHI-UHFFFAOYSA-N
MW500.38 g/mol
LogP5.52
Rot. Bonds6

About methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate

methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate (PubChem CID 143083452) has the molecular formula C25H23Cl2N3O4 and a molecular weight of 500.38 g/mol. Its IUPAC name is methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate
PubChem CID143083452
Molecular FormulaC25H23Cl2N3O4
Molecular Weight500.38 g/mol
Exact Mass499.11
IUPAC Namemethanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate
SMILESC=C(Cc1c(C=O)[nH]c(C(=O)OC)c1-c1c[nH]c2ccc(Cl)cc12)c1cc(Cl)ccc1N.CO
InChIInChI=1S/C24H19Cl2N3O3.CH4O/c1-12(15-8-13(25)3-5-19(15)27)7-17-21(11-30)29-23(24(31)32-2)22(17)18-10-28-20-6-4-14(26)9-16(18)20;1-2/h3-6,8-11,28-29H,1,7,27H2,2H3;2H,1H3
InChIKeyJZXDOOUTSQTAHI-UHFFFAOYSA-N
XLogP5.52
TPSA121.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Chromopyrrolic acid
CID 11326613
Lynamicin B
CID 11271102
ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate
CID 737953
Lynamicin A
CID 11304789
ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate
CID 70682287
ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate
CID 91666639
ethyl 5-chloro-3-[(3,5-dimethylphenyl)-methoxy-methyl]-1H-indole-2-carboxylate
CID 91667514
Lynamicin D
CID 11329151
Lynamicin E
CID 11155093
3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid
CID 146350069
3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid
CID 25246329
(S)-2-Benzoylamino-3-(1H-indol-3-yl)-propionic acid 2-chloro-benzyl ester
CID 10342797

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate (CID 143083452) is methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate is C=C(Cc1c(C=O)[nH]c(C(=O)OC)c1-c1c[nH]c2ccc(Cl)cc12)c1cc(Cl)ccc1N.CO.
What is the InChIKey of methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate?
The InChIKey is JZXDOOUTSQTAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3.CH4O/c1-12(15-8-13(25)3-5-19(15)27)7-17-21(11-30)29-23(24(31)32-2)22(17)18-10-28-20-6-4-14(26)9-16(18)20;1-2/h3-6,8-11,28-29H,1,7,27H2,2H3;2H,1H3.
What are the key properties of methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate?
methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate has a molecular weight of 500.38 g/mol, XLogP of 5.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 4-[2-(2-amino-5-chlorophenyl)prop-2-enyl]-3-(5-chloro-1H-indol-3-yl)-5-formyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 143083452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).