6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

C34H48FN5O6 — CID 123679877

IUPAC6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 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)OCCCCCCNC(=O)OC(C)(C)C)C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C34H48FN5O6/c1-8-39(9-2)17-18-40(33(44)45-19-13-11-10-12-16-36-32(43)46-34(5,6)7)31(42)29-22(3)28(37-23(29)4)21-26-25-20-24(35)14-15-27(25)38-30(26)41/h14-15,20-21,37H,8-13,16-19H2,1-7H3,(H,36,43)(H,38,41)
InChIKeyWFWLQYVNPNNZOP-UHFFFAOYSA-N
MW641.79 g/mol
LogP6.27
Rot. Bonds14

About 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 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 123679877) has the molecular formula C34H48FN5O6 and a molecular weight of 641.79 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 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 Name6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
PubChem CID123679877
Molecular FormulaC34H48FN5O6
Molecular Weight641.79 g/mol
Exact Mass641.36
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 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)OCCCCCCNC(=O)OC(C)(C)C)C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C34H48FN5O6/c1-8-39(9-2)17-18-40(33(44)45-19-13-11-10-12-16-36-32(43)46-34(5,6)7)31(42)29-22(3)28(37-23(29)4)21-26-25-20-24(35)14-15-27(25)38-30(26)41/h14-15,20-21,37H,8-13,16-19H2,1-7H3,(H,36,43)(H,38,41)
InChIKeyWFWLQYVNPNNZOP-UHFFFAOYSA-N
XLogP6.27
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 56.27
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 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 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 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (CID 123679877) is 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 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 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 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 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 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)OCCCCCCNC(=O)OC(C)(C)C)C(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 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 WFWLQYVNPNNZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48FN5O6/c1-8-39(9-2)17-18-40(33(44)45-19-13-11-10-12-16-36-32(43)46-34(5,6)7)31(42)29-22(3)28(37-23(29)4)21-26-25-20-24(35)14-15-27(25)38-30(26)41/h14-15,20-21,37H,8-13,16-19H2,1-7H3,(H,36,43)(H,38,41).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 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 641.79 g/mol, XLogP of 6.27, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 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 123679877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).