ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate

C26H31Cl2N3O5 — CID 170427081

IUPACethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate
SMILESCCOC(=O)CCCCn1c(C(=O)OCC)c(-c2cnn(C3CCCCO3)c2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C26H31Cl2N3O5/c1-3-34-21(32)10-5-7-13-30-24-18(11-12-19(27)23(24)28)22(25(30)26(33)35-4-2)17-15-29-31(16-17)20-9-6-8-14-36-20/h11-12,15-16,20H,3-10,13-14H2,1-2H3
InChIKeyCCJDFUKFGIDPEN-UHFFFAOYSA-N
MW536.46 g/mol
LogP6.42
Rot. Bonds10

About ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate

ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate (PubChem CID 170427081) has the molecular formula C26H31Cl2N3O5 and a molecular weight of 536.46 g/mol. Its IUPAC name is ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate
PubChem CID170427081
Molecular FormulaC26H31Cl2N3O5
Molecular Weight536.46 g/mol
Exact Mass535.16
IUPAC Nameethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate
SMILESCCOC(=O)CCCCn1c(C(=O)OCC)c(-c2cnn(C3CCCCO3)c2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C26H31Cl2N3O5/c1-3-34-21(32)10-5-7-13-30-24-18(11-12-19(27)23(24)28)22(25(30)26(33)35-4-2)17-15-29-31(16-17)20-9-6-8-14-36-20/h11-12,15-16,20H,3-10,13-14H2,1-2H3
InChIKeyCCJDFUKFGIDPEN-UHFFFAOYSA-N
XLogP6.42
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate?
The IUPAC name of ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate (CID 170427081) is ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate.
What is the SMILES notation for ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate?
The canonical SMILES for ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate is CCOC(=O)CCCCn1c(C(=O)OCC)c(-c2cnn(C3CCCCO3)c2)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate?
The InChIKey is CCJDFUKFGIDPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O5/c1-3-34-21(32)10-5-7-13-30-24-18(11-12-19(27)23(24)28)22(25(30)26(33)35-4-2)17-15-29-31(16-17)20-9-6-8-14-36-20/h11-12,15-16,20H,3-10,13-14H2,1-2H3.
What are the key properties of ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate?
ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate has a molecular weight of 536.46 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate is sourced from PubChem (CID 170427081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).