3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid

C26H21N3O5 — CID 19057441

IUPAC3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cc2ccccc2[nH]1)NC(=O)c1ccccc1
InChIInChI=1S/C26H21N3O5/c1-34-23-12-11-18(26(32)33)14-21(23)28-25(31)22(29-24(30)16-7-3-2-4-8-16)15-19-13-17-9-5-6-10-20(17)27-19/h2-15,27H,1H3,(H,28,31)(H,29,30)(H,32,33)/b22-15-
InChIKeyQXFQRCITAJBVEL-JCMHNJIXSA-N
MW455.47 g/mol
LogP4.28
Rot. Bonds7

About 3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid

3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid (PubChem CID 19057441) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
PubChem CID19057441
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cc2ccccc2[nH]1)NC(=O)c1ccccc1
InChIInChI=1S/C26H21N3O5/c1-34-23-12-11-18(26(32)33)14-21(23)28-25(31)22(29-24(30)16-7-3-2-4-8-16)15-19-13-17-9-5-6-10-20(17)27-19/h2-15,27H,1H3,(H,28,31)(H,29,30)(H,32,33)/b22-15-
InChIKeyQXFQRCITAJBVEL-JCMHNJIXSA-N
XLogP4.28
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057436
3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057350
3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057367
3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057351
N-[(Z)-3-(2-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5443009
N-[1-(4-fluorophenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 4672413
3-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057445
4-[[5-(1H-indol-2-yl)-2-methoxyphenyl]carbamoyl-sulfanylamino]benzoic acid
CID 87999746
N-[1-[4-(dimethylamino)phenyl]-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840797
N-[(Z)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2189845
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100742801

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid (CID 19057441) is 3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cc2ccccc2[nH]1)NC(=O)c1ccccc1.
What is the InChIKey of 3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
The InChIKey is QXFQRCITAJBVEL-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-34-23-12-11-18(26(32)33)14-21(23)28-25(31)22(29-24(30)16-7-3-2-4-8-16)15-19-13-17-9-5-6-10-20(17)27-19/h2-15,27H,1H3,(H,28,31)(H,29,30)(H,32,33)/b22-15-.
What are the key properties of 3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid?
3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid has a molecular weight of 455.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-benzamido-3-(1H-indol-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 19057441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).