4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid

C25H23Cl2N3O5 — CID 67560535

IUPAC4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C(=O)N1c1ccccc1
InChIInChI=1S/C25H23Cl2N3O5/c1-25(2,3)35-24(34)29-10-9-14(22(31)30(29)16-7-5-4-6-8-16)11-17-20-18(27)12-15(26)13-19(20)28-21(17)23(32)33/h4-8,11-13,28H,9-10H2,1-3H3,(H,32,33)
InChIKeySRWVLTDXTNMQRH-UHFFFAOYSA-N
MW516.38 g/mol
LogP6.15
Rot. Bonds3

About 4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid (PubChem CID 67560535) has the molecular formula C25H23Cl2N3O5 and a molecular weight of 516.38 g/mol. Its IUPAC name is 4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid
PubChem CID67560535
Molecular FormulaC25H23Cl2N3O5
Molecular Weight516.38 g/mol
Exact Mass515.10
IUPAC Name4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C(=O)N1c1ccccc1
InChIInChI=1S/C25H23Cl2N3O5/c1-25(2,3)35-24(34)29-10-9-14(22(31)30(29)16-7-5-4-6-8-16)11-17-20-18(27)12-15(26)13-19(20)28-21(17)23(32)33/h4-8,11-13,28H,9-10H2,1-3H3,(H,32,33)
InChIKeySRWVLTDXTNMQRH-UHFFFAOYSA-N
XLogP6.15
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.38
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid (CID 67560535) is 4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(=Cc2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C(=O)N1c1ccccc1.
What is the InChIKey of 4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
The InChIKey is SRWVLTDXTNMQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5/c1-25(2,3)35-24(34)29-10-9-14(22(31)30(29)16-7-5-4-6-8-16)11-17-20-18(27)12-15(26)13-19(20)28-21(17)23(32)33/h4-8,11-13,28H,9-10H2,1-3H3,(H,32,33).
What are the key properties of 4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 516.38 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-phenyldiazinan-4-ylidene]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 67560535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).