3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid

C20H18N2O5 — CID 2001253

IUPAC3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C20H18N2O5/c1-26-15-9-7-12(11-16(15)27-2)8-10-17(23)22-18-13-5-3-4-6-14(13)21-19(18)20(24)25/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b10-8+
InChIKeySRZPKXTWKKDZER-CSKARUKUSA-N
MW366.37 g/mol
LogP3.54
Rot. Bonds6

About 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid

3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 2001253) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid
PubChem CID2001253
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C20H18N2O5/c1-26-15-9-7-12(11-16(15)27-2)8-10-17(23)22-18-13-5-3-4-6-14(13)21-19(18)20(24)25/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b10-8+
InChIKeySRZPKXTWKKDZER-CSKARUKUSA-N
XLogP3.54
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-3-(2-nitro-benzoylamino)-1H-indole-2-carboxylic acid
CID 3470599
6-(Benzyloxy)-5-methoxy-1H-indole-2-carboxylic acid
CID 260801
5,6-dimethoxy-3-[[(3-methoxyphenyl)-oxomethyl]amino]-1H-indole-2-carboxylic acid methyl ester
CID 660254
methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 5421928
5,6-Dimethoyxindole-2-carboxylic acid
CID 139035
Ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate
CID 814476
5-Methoxy-3-(propane-1-sulfonylamino)-1H-indole-2-carboxylic acid
CID 2032232
N-(1,3-benzodioxol-5-yl)-5-methoxy-1H-indole-2-carboxamide
CID 2742887
N-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-1H-indole-2-carboxamide
CID 2809943
N-benzyl-N-ethyl-5,6-dimethoxy-1H-indole-2-carboxamide
CID 4899187
N-benzyl-5,6-dimethoxy-N-methyl-1H-indole-2-carboxamide
CID 4904384
5,6-dimethoxy-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 4909132

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid (CID 2001253) is 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid is COc1ccc(/C=C/C(=O)Nc2c(C(=O)O)[nH]c3ccccc23)cc1OC.
What is the InChIKey of 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is SRZPKXTWKKDZER-CSKARUKUSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-26-15-9-7-12(11-16(15)27-2)8-10-17(23)22-18-13-5-3-4-6-14(13)21-19(18)20(24)25/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b10-8+.
What are the key properties of 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid?
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 2001253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).