4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid

C29H30Cl2N4O7 — CID 18392786

IUPAC4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(N2C(=O)/C(=C/c3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H30Cl2N4O7/c1-28(2,3)41-26(39)32-17-7-9-18(10-8-17)35-24(36)15(14-34(35)27(40)42-29(4,5)6)11-19-22-20(31)12-16(30)13-21(22)33-23(19)25(37)38/h7-13,33H,14H2,1-6H3,(H,32,39)(H,37,38)/b15-11+
InChIKeyHRDULQAKJCKLQR-RVDMUPIBSA-N
MW617.49 g/mol
LogP7.10
Rot. Bonds4

About 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid (PubChem CID 18392786) has the molecular formula C29H30Cl2N4O7 and a molecular weight of 617.49 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
PubChem CID18392786
Molecular FormulaC29H30Cl2N4O7
Molecular Weight617.49 g/mol
Exact Mass616.15
IUPAC Name4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(N2C(=O)/C(=C/c3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H30Cl2N4O7/c1-28(2,3)41-26(39)32-17-7-9-18(10-8-17)35-24(36)15(14-34(35)27(40)42-29(4,5)6)11-19-22-20(31)12-16(30)13-21(22)33-23(19)25(37)38/h7-13,33H,14H2,1-6H3,(H,32,39)(H,37,38)/b15-11+
InChIKeyHRDULQAKJCKLQR-RVDMUPIBSA-N
XLogP7.10
TPSA141.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.49
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid (CID 18392786) is 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(N2C(=O)/C(=C/c3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
The InChIKey is HRDULQAKJCKLQR-RVDMUPIBSA-N. The full InChI is InChI=1S/C29H30Cl2N4O7/c1-28(2,3)41-26(39)32-17-7-9-18(10-8-17)35-24(36)15(14-34(35)27(40)42-29(4,5)6)11-19-22-20(31)12-16(30)13-21(22)33-23(19)25(37)38/h7-13,33H,14H2,1-6H3,(H,32,39)(H,37,38)/b15-11+.
What are the key properties of 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 617.49 g/mol, XLogP of 7.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(E)-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidin-4-ylidene]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 18392786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).