(E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid

C30H23ClN4O3 — CID 118367807

IUPAC(E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCn1ncc2cc(-c3ccc(CN(C(=O)c4ccccc4)c4cncc(/C=C/C(=O)O)c4)c(Cl)c3)ccc21
InChIInChI=1S/C30H23ClN4O3/c1-34-28-11-10-22(14-25(28)17-33-34)23-8-9-24(27(31)15-23)19-35(30(38)21-5-3-2-4-6-21)26-13-20(16-32-18-26)7-12-29(36)37/h2-18H,19H2,1H3,(H,36,37)/b12-7+
InChIKeyAPHAYOVNWQHFCW-KPKJPENVSA-N
MW522.99 g/mol
LogP6.23
Rot. Bonds7

About (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 118367807) has the molecular formula C30H23ClN4O3 and a molecular weight of 522.99 g/mol. Its IUPAC name is (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID118367807
Molecular FormulaC30H23ClN4O3
Molecular Weight522.99 g/mol
Exact Mass522.15
IUPAC Name(E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCn1ncc2cc(-c3ccc(CN(C(=O)c4ccccc4)c4cncc(/C=C/C(=O)O)c4)c(Cl)c3)ccc21
InChIInChI=1S/C30H23ClN4O3/c1-34-28-11-10-22(14-25(28)17-33-34)23-8-9-24(27(31)15-23)19-35(30(38)21-5-3-2-4-6-21)26-13-20(16-32-18-26)7-12-29(36)37/h2-18H,19H2,1H3,(H,36,37)/b12-7+
InChIKeyAPHAYOVNWQHFCW-KPKJPENVSA-N
XLogP6.23
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 118367807) is (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid is Cn1ncc2cc(-c3ccc(CN(C(=O)c4ccccc4)c4cncc(/C=C/C(=O)O)c4)c(Cl)c3)ccc21.
What is the InChIKey of (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is APHAYOVNWQHFCW-KPKJPENVSA-N. The full InChI is InChI=1S/C30H23ClN4O3/c1-34-28-11-10-22(14-25(28)17-33-34)23-8-9-24(27(31)15-23)19-35(30(38)21-5-3-2-4-6-21)26-13-20(16-32-18-26)7-12-29(36)37/h2-18H,19H2,1H3,(H,36,37)/b12-7+.
What are the key properties of (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 522.99 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118367807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).