4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

C32H44FN5O6 — CID 123289366

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
SMILESCCN(CC)CCN(C(=O)OCCCCNC(=O)OC(C)(C)C)C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C32H44FN5O6/c1-8-37(9-2)15-16-38(31(42)43-17-11-10-14-34-30(41)44-32(5,6)7)29(40)27-20(3)26(35-21(27)4)19-24-23-18-22(33)12-13-25(23)36-28(24)39/h12-13,18-19,35H,8-11,14-17H2,1-7H3,(H,34,41)(H,36,39)
InChIKeyQYEAXNSXMRINKH-UHFFFAOYSA-N
MW613.73 g/mol
LogP5.49
Rot. Bonds12

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (PubChem CID 123289366) has the molecular formula C32H44FN5O6 and a molecular weight of 613.73 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
PubChem CID123289366
Molecular FormulaC32H44FN5O6
Molecular Weight613.73 g/mol
Exact Mass613.33
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
SMILESCCN(CC)CCN(C(=O)OCCCCNC(=O)OC(C)(C)C)C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C32H44FN5O6/c1-8-37(9-2)15-16-38(31(42)43-17-11-10-14-34-30(41)44-32(5,6)7)29(40)27-20(3)26(35-21(27)4)19-24-23-18-22(33)12-13-25(23)36-28(24)39/h12-13,18-19,35H,8-11,14-17H2,1-7H3,(H,34,41)(H,36,39)
InChIKeyQYEAXNSXMRINKH-UHFFFAOYSA-N
XLogP5.49
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (CID 123289366) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is CCN(CC)CCN(C(=O)OCCCCNC(=O)OC(C)(C)C)C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
The InChIKey is QYEAXNSXMRINKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN5O6/c1-8-37(9-2)15-16-38(31(42)43-17-11-10-14-34-30(41)44-32(5,6)7)29(40)27-20(3)26(35-21(27)4)19-24-23-18-22(33)12-13-25(23)36-28(24)39/h12-13,18-19,35H,8-11,14-17H2,1-7H3,(H,34,41)(H,36,39).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate has a molecular weight of 613.73 g/mol, XLogP of 5.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is sourced from PubChem (CID 123289366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).