(E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid

C12H10ClNO2 — CID 10376801

IUPAC(E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H10ClNO2/c1-7(12(15)16)6-9-8-4-2-3-5-10(8)14-11(9)13/h2-6,14H,1H3,(H,15,16)/b7-6+
InChIKeyIWWYPRGESCHNAY-VOTSOKGWSA-N
MW235.67 g/mol
LogP3.31
Rot. Bonds2

About (E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid

(E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid (PubChem CID 10376801) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is (E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid
PubChem CID10376801
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name(E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H10ClNO2/c1-7(12(15)16)6-9-8-4-2-3-5-10(8)14-11(9)13/h2-6,14H,1H3,(H,15,16)/b7-6+
InChIKeyIWWYPRGESCHNAY-VOTSOKGWSA-N
XLogP3.31
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 116866126
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
CID 46180244
9H-carbazole;carbonic acid
CID 67577328
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
(E)-3-(1-butyl-2-chloroindol-3-yl)-2-methylprop-2-enoic acid
CID 82268377
(E)-2-methyl-3-(1-methyl-2-phenylindol-3-yl)prop-2-enoic acid
CID 170873291
(E)-2-methyl-3-(3-methyl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 170872982
(2-chloro-1H-indol-3-yl) formate
CID 88648935
[2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane
CID 156805282
2-(4-bromophenyl)-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]acetamide
CID 136764634
2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid
CID 70217012
3-acetyl-4-[(E)-2-phenylethenyl]-1H-quinolin-2-one
CID 162395799

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid (CID 10376801) is (E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid is C/C(=C\c1c(Cl)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is IWWYPRGESCHNAY-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-7(12(15)16)6-9-8-4-2-3-5-10(8)14-11(9)13/h2-6,14H,1H3,(H,15,16)/b7-6+.
What are the key properties of (E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid?
(E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 235.67 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-1H-indol-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 10376801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).